| Year |
Citation |
Score |
| 2022 |
Contreras-Torres E, Marrero-Ponce Y, Terán JE, Agüero-Chapin G, Antunes A, García-Jacas CR. Fuzzy spherical truncation-based multi-linear protein descriptors: From their definition to application in structural-related predictions. Frontiers in Chemistry. 10: 959143. PMID 36277354 DOI: 10.3389/fchem.2022.959143 |
0.797 |
|
| 2021 |
Cañizares-Carmenate Y, Mena-Ulecia K, MacLeod Carey D, Perera-Sardiña Y, Hernández-Rodríguez EW, Marrero-Ponce Y, Torrens F, Castillo-Garit JA. Machine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases. Molecular Diversity. PMID 34216326 DOI: 10.1007/s11030-021-10260-0 |
0.656 |
|
| 2020 |
Mora JR, Marrero-Ponce Y, García-Jacas CR, Suarez Causado A. Ensemble Models Based on QuBiLS-MAS Features and Shallow Learning for the Prediction of Drug-Induced Liver Toxicity: Improving Deep Learning and Traditional Approaches. Chemical Research in Toxicology. 33: 1855-1873. PMID 32406679 DOI: 10.1021/Acs.Chemrestox.0C00030 |
0.478 |
|
| 2020 |
García-Jacas CR, Marrero-Ponce Y, Vivas-Reyes R, Suárez-Lezcano J, Martinez-Rios F, Terán JE, Aguilera-Mendoza L. Distributed and multicore QuBiLS-MIDAS software v2.0: Computing chiral, fuzzy, weighted and truncated geometrical molecular descriptors based on tensor algebra. Journal of Computational Chemistry. PMID 32058625 DOI: 10.1002/jcc.26167 |
0.804 |
|
| 2020 |
Contreras-Torres E, Marrero-Ponce Y, Terán JE, García-Jacas CR, Brizuela CA, Sánchez-Rodríguez JC. : A Novel Multiplatform Framework to Compute Tensor Algebra-Based Three-Dimensional Protein Descriptors. Journal of Chemical Information and Modeling. 60: 1042-1059. PMID 31663741 DOI: 10.1021/Acs.Jcim.9B00629 |
0.805 |
|
| 2020 |
Martínez-López Y, Marrero-Ponce Y, Barigye SJ, Teran E, Martínez-Santiago O, Zambrano CH, Torres FJ. When global and local molecular descriptors are more than the sum of its parts: Simple, But Not Simpler? Molecular Diversity. 24: 913-932. PMID 31659696 DOI: 10.1007/S11030-019-10002-3 |
0.426 |
|
| 2020 |
García-Jacas CR, Marrero-Ponce Y, Brizuela CA, Suárez-Lezcano J, Martinez-Rios F. Smoothed Spherical Truncation based on Fuzzy Membership Functions: Application to the Molecular Encoding. Journal of Computational Chemistry. 41: 203-217. PMID 31647589 DOI: 10.1002/jcc.26089 |
0.355 |
|
| 2019 |
Marrero-Ponce Y, Teran JE, Contreras-Torres E, García-Jacas CR, Perez-Castillo Y, Cubillan N, Peréz-Giménez F, Valdés-Martini JR. LEGO-based Generalized Set of Two Linear Algebraic 3D Bio-Macro-Molecular Descriptors: Theory and Validation by QSARs. Journal of Theoretical Biology. 110039. PMID 31589877 DOI: 10.1016/J.Jtbi.2019.110039 |
0.823 |
|
| 2019 |
Terán JE, Marrero-Ponce Y, Contreras-Torres E, García-Jacas CR, Vivas-Reyes R, Terán E, Torres FJ. Tensor Algebra-based Geometrical (3D) Biomacro-Molecular Descriptors for Protein Research: Theory, Applications and Comparison with other Methods. Scientific Reports. 9: 11391. PMID 31388082 DOI: 10.1038/S41598-019-47858-2 |
0.81 |
|
| 2019 |
Martínez-Santiago O, Marrero-Ponce Y, Vivas-Reyes R, Ugarriza MEO, Hurtado-Rodríguez E, Martínez-López Y, Torres FJ, Zambrano CH, Pham-The H. Higher-Order and Mixed Discrete Derivatives like a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors. Current Topics in Medicinal Chemistry. PMID 31074367 DOI: 10.2174/1568026619666190510093651 |
0.46 |
|
| 2019 |
García-Jacas CR, Marrero-Ponce Y, Cortés-Guzmán F, Suárez-Lezcano J, Martinez-Rios FO, García-González LA, Pupo-Meriño M, Martinez-Mayorga K. Enhancing Acute Oral Toxicity Predictions by using Consensus Modeling and Algebraic Form-Based 0D-to-2D Molecular Encodes. Chemical Research in Toxicology. 32: 1178-1192. PMID 31066547 DOI: 10.1021/Acs.Chemrestox.9B00011 |
0.498 |
|
| 2019 |
Cubillán N, Marrero-Ponce Y, Inciarte A. Integration of algebra and chemistry concepts with molecular descriptors: A problem-based-learning exercise EducacióN QuíMica. 30: 14-26. DOI: 10.22201/Fq.18708404E.2019.2.65090 |
0.315 |
|
| 2018 |
García-Jacas CR, Cabrera-Leyva L, Marrero-Ponce Y, Suárez-Lezcano J, Cortés-Guzmán F, Pupo-Meriño M, Vivas-Reyes R. Choquet integral-based fuzzy molecular characterizations: when global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs). Journal of Cheminformatics. 10: 51. PMID 30362050 DOI: 10.1186/S13321-018-0306-7 |
0.379 |
|
| 2018 |
Siverio-Mota D, Andujar I, Marrero-Ponce Y, Giner RM, Mendoza CD, Paba GM, Vicet-Muro L, Cordero-Maldonado ML, de Witte PAM, Crawford AD, Veitia MS, Perez-Jimenez F, Aran VJ. Anti-Inflammatory Activity and Cheminformatics Analysis of New Potent 2-Substituted 1-Methyl-5-Nitroindazolinones. Current Topics in Medicinal Chemistry. PMID 29357800 DOI: 10.2174/1568026618666180119125255 |
0.691 |
|
| 2018 |
Marrero-Ponce Y, Barigye SJ, Jorge-Rodríguez ME, Tran-Thi-Thu T. QSRR prediction of gas chromatography retention indices of essential oil components Chemical Papers. 72: 57-69. DOI: 10.1007/S11696-017-0257-X |
0.402 |
|
| 2017 |
Martínez-López Y, Barigye SJ, Martínez-Santiago O, Marrero-Ponce Y, Green J, Castillo-Garit JA. Prediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors. Environmental Toxicology and Pharmacology. 56: 314-321. PMID 29091819 DOI: 10.1016/J.Etap.2017.10.006 |
0.488 |
|
| 2017 |
Valdés-Martiní JR, Marrero-Ponce Y, García-Jacas CR, Martinez-Mayorga K, Barigye SJ, Vaz d'Almeida YS, Pham-The H, Pérez-Giménez F, Morell CA. QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations. Journal of Cheminformatics. 9: 35. PMID 29086120 DOI: 10.1186/S13321-017-0211-5 |
0.448 |
|
| 2017 |
Martínez-López Y, Caballero Y, Barigye SJ, Marrero-Ponce Y, Millán-Cabrera R, Madera J, Torrens F, Castillo-Garit JA. State-of-Art Review and Report of New Tool for Drug Discovery. Current Topics in Medicinal Chemistry. PMID 28828995 DOI: 10.2174/1568026617666170821123856 |
0.587 |
|
| 2017 |
García-Jacas CR, Marrero-Ponce Y, Hernández-Ortega T, Martinez-Mayorga K, Cabrera-Leyva L, Ledesma-Romero JC, Aguilera-Fernández I, Rodríguez-León AR. Tensor algebra-based geometric methodology to codify central chirality on organic molecules. Sar and Qsar in Environmental Research. 28: 541-556. PMID 28705027 DOI: 10.1080/1062936X.2017.1344729 |
0.319 |
|
| 2017 |
Martínez-Santiago O, Marrero-Ponce Y, Vivas-Reyes R, Rivera-Borroto OM, Hurtado E, Treto-Suarez MA, Ramos Y, Vergara-Murillo F, Orozco-Ugarriza ME, Martínez-López Y. Exploring the QSAR's predictive truthfulness of the novel N-tuple discrete derivative indices on benchmark datasets. Sar and Qsar in Environmental Research. 28: 367-389. PMID 28590848 DOI: 10.1080/1062936X.2017.1326403 |
0.541 |
|
| 2017 |
Aguilera-Pesantes D, Robayo LE, Méndez PE, Mollocana D, Marrero-Ponce Y, Torres FJ, Méndez MA. Discovering key residues of dengue virus NS2b-NS3-protease: New binding sites for antiviral inhibitors design. Biochemical and Biophysical Research Communications. PMID 28343993 DOI: 10.1016/J.Bbrc.2017.03.107 |
0.338 |
|
| 2017 |
García-Jacas CR, Martinez-Mayorga K, Marrero-Ponce Y, Medina-Franco JL. Conformation-dependent QSAR approach for the prediction of inhibitory activity of bromodomain modulators. Sar and Qsar in Environmental Research. 28: 41-58. PMID 28161994 DOI: 10.1080/1062936X.2017.1278616 |
0.519 |
|
| 2017 |
Marrero-Ponce Y, Castañeda YG, Vivas-Reyes R, Vergara FM, Arán VJ, Castillo-Garit JA, Pérez-Giménez F, Torrens F, Le-Thi-Thu H, Pham-The H, Montenegro YV, Ibarra-Velarde F. Dry selection and wet evaluation for the rational discovery of new anthelmintics Molecular Physics. 115: 2300-2313. DOI: 10.1080/00268976.2017.1296194 |
0.699 |
|
| 2016 |
Ruiz-Blanco YB, Marrero-Ponce Y, García-Hernández E, Green J. Novel "extended sequons" of human N-glycosylation sites improve the precision of qualitative predictions: an alignment-free study of pattern recognition using ProtDCal protein features. Amino Acids. PMID 27896447 DOI: 10.1007/S00726-016-2362-5 |
0.301 |
|
| 2016 |
Martínez-Santiago O, Cabrera RM, Marrero-Ponce Y, Barigye SJ, Le-Thi-Thu H, Torres FJ, Zambrano CH, Yaber-Goenaga I, Cruz-Monteagudo M, López YM, Giménez FP, Torrens F. Generalized Molecular Descriptors Derived From Event-Based Discrete Derivative. Current Pharmaceutical Design. 22: 5095-5113. PMID 27852205 DOI: 10.2174/1381612822666160610114148 |
0.758 |
|
| 2016 |
García Y, Ruiz-Blanco YB, Marrero-Ponce Y, Sotomayor-Torres CM. Orthotropic Piezoelectricity in 2D Nanocellulose. Scientific Reports. 6: 34616. PMID 27708364 DOI: 10.1038/Srep34616 |
0.346 |
|
| 2016 |
García-Jacas CR, Marrero-Ponce Y, Barigye SJ, Hernández-Ortega T, Cabrera-Leyva L, Fernández-Castillo A. N-tuple topological/geometric cutoffs for 3D N-linear algebraic molecular codifications: variability, linear independence and QSAR analysis. Sar and Qsar in Environmental Research. 27: 949-975. PMID 27707004 DOI: 10.1080/1062936X.2016.1231714 |
0.39 |
|
| 2016 |
Martínez-Santiago O, Marrero-Ponce Y, Barigye SJ, Le Thi Thu H, Torres FJ, Zambrano CH, Muñiz Olite JL, Cruz-Monteagudo M, Vivas-Reyes R, Vázquez Infante L, Artiles Martínez LM. Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms. International Journal of Molecular Sciences. 17. PMID 27240357 DOI: 10.3390/Ijms17060812 |
0.365 |
|
| 2016 |
García-Jacas CR, Contreras-Torres E, Marrero-Ponce Y, Pupo-Meriño M, Barigye SJ, Cabrera-Leyva L. Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets. Journal of Cheminformatics. 8: 10. PMID 26925168 DOI: 10.1186/S13321-016-0122-X |
0.435 |
|
| 2016 |
Rivera-Borroto OM, García-de la Vega JM, Marrero-Ponce Y, Grau R. Relational Agreement Measures for Similarity Searching of Cheminformatic Data Sets. Ieee/Acm Transactions On Computational Biology and Bioinformatics. 13: 158-67. PMID 26886740 DOI: 10.1109/Tcbb.2015.2424435 |
0.329 |
|
| 2015 |
García-Jacas CR, Aguilera-Mendoza L, González-Pérez R, Marrero-Ponce Y, Acevedo-Martínez L, Barigye SJ, Avdeenko T. Multi-Server Approach for High-Throughput Molecular Descriptors Calculation based on Multi-Linear Algebraic Maps. Molecular Informatics. 34: 60-9. PMID 27490863 DOI: 10.1002/Minf.201400086 |
0.39 |
|
| 2015 |
Brito-Sánchez Y, Marrero-Ponce Y, Barigye SJ, Yaber-Goenaga I, Morell Pérez C, Le-Thi-Thu H, Cherkasov A. Towards Better BBB Passage Prediction Using an Extensive and Curated Data Set. Molecular Informatics. 34: 308-30. PMID 27490276 DOI: 10.1002/Minf.201400118 |
0.517 |
|
| 2015 |
Marrero RM, Marrero-Ponce Y, Barigye SJ, Díaz YE, Acevedo-Barrios R, Casañola-Martín GM, Bernal MG, Torrens F, Pérez-Giménez F. QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents Sar and Qsar in Environmental Research. 26: 943-958. PMID 26567876 DOI: 10.1080/1062936X.2015.1104517 |
0.833 |
|
| 2015 |
Maldonado-Rojas W, Olivero-Verbel J, Marrero-Ponce Y. Computational fishing of new DNA methyltransferase inhibitors from natural products. Journal of Molecular Graphics & Modelling. 60: 43-54. PMID 26099696 DOI: 10.1016/J.Jmgm.2015.04.010 |
0.426 |
|
| 2015 |
Ruiz-Blanco YB, Paz W, Green J, Marrero-Ponce Y. ProtDCal: A program to compute general-purpose-numerical descriptors for sequences and 3D-structures of proteins. Bmc Bioinformatics. 16: 162. PMID 25982853 DOI: 10.1186/S12859-015-0586-0 |
0.331 |
|
| 2015 |
Castillo-Garit JA, del Toro-Cortés O, Vega MC, Rolón M, Rojas de Arias A, Casañola-Martin GM, Escario JA, Gómez-Barrio A, Marrero-Ponce Y, Torrens F, Abad C. Bond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening. European Journal of Medicinal Chemistry. 96: 238-44. PMID 25884114 DOI: 10.1016/J.Ejmech.2015.03.063 |
0.824 |
|
| 2015 |
Marrero-Ponce Y, Contreras-Torres E, García-Jacas CR, Barigye SJ, Cubillán N, Alvarado YJ. Novel 3D bio-macromolecular bilinear descriptors for protein science: Predicting protein structural classes. Journal of Theoretical Biology. 374: 125-37. PMID 25843214 DOI: 10.1016/J.Jtbi.2015.03.026 |
0.45 |
|
| 2015 |
Casañola-Martin GM, Le-Thi-Thu H, Pérez-Giménez F, Marrero-Ponce Y, Merino-Sanjuán M, Abad C, González-Díaz H. Multi-output model with Box-Jenkins operators of linear indices to predict multi-target inhibitors of ubiquitin-proteasome pathway. Molecular Diversity. 19: 347-56. PMID 25754075 DOI: 10.1007/S11030-015-9571-9 |
0.805 |
|
| 2015 |
Urias RW, Barigye SJ, Marrero-Ponce Y, García-Jacas CR, Valdes-Martiní JR, Perez-Gimenez F. IMMAN: free software for information theory-based chemometric analysis. Molecular Diversity. 19: 305-19. PMID 25620721 DOI: 10.1007/S11030-014-9565-Z |
0.361 |
|
| 2015 |
Ruiz-Blanco YB, Marrero-Ponce Y, Prieto PJ, Salgado J, García Y, Sotomayor-Torres CM. A Hooke's law-based approach to protein folding rate Journal of Theoretical Biology. 364: 407-417. PMID 25245368 DOI: 10.1016/J.Jtbi.2014.09.002 |
0.323 |
|
| 2015 |
Castillo-Garit JA, Marrero-Ponce Y, Barigye SJ, Medina-Marrero R, Bernal MG, De La Vega JMG, Torrens F, Arán VJ, Pérez-Giménez F, García-Domenech R, Acevedo-Barrios R. In silico antibacterial activity modeling based on the TOMOCOMD-CARDD approach Journal of the Brazilian Chemical Society. 26: 1218-1226. DOI: 10.5935/0103-5053.20150087 |
0.723 |
|
| 2015 |
Le-Thi-Thu H, Canizares-Carmenate Y, Marrero-Ponce Y, Torrens F, Castillo-Garit JA. Prediction of Caco-2 Cell Permeability Using Bilinear Indices and Multiple Linear Regression Letters in Drug Design & Discovery. 13: 161-169. DOI: 10.2174/1570180812666150630183511 |
0.565 |
|
| 2015 |
Cubillán N, Marrero-Ponce Y, Ariza-Rico H, Barigye SJ, García-Jacas CR, Valdes-Martini JR, Alvarado YJ. Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity-variability analysis and QSPR applications Journal of Mathematical Chemistry. 53: 2028-2064. DOI: 10.1007/S10910-015-0533-3 |
0.43 |
|
| 2014 |
Martínez-Santiago O, Millán-Cabrera R, Marrero-Ponce Y, Barigye SJ, Martínez-López Y, Torrens F, Pérez-Giménez F. Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases. Molecular Informatics. 33: 343-68. PMID 27485891 DOI: 10.1002/Minf.201300173 |
0.644 |
|
| 2014 |
Ibáñez-Escribano A, Meneses-Marcel A, Marrero-Ponce Y, Nogal-Ruiz JJ, Arán VJ, Gómez-Barrio A, Escario JA. A sequential procedure for rapid and accurate identification of putative trichomonacidal agents. Journal of Microbiological Methods. 105: 162-7. PMID 25107376 DOI: 10.1016/J.Mimet.2014.07.031 |
0.73 |
|
| 2014 |
Garcia-Jacas CR, Marrero-Ponce Y, Barigye SJ, Valdes-Martini JR, Rivera-Borroto OM, Olivero-Verbel J. N-linear algebraic maps for chemical structure codification: a suitable generalization for atom-pair approaches? Current Drug Metabolism. 15: 441-69. PMID 24909423 DOI: 10.2174/1389200215666140605124506 |
0.483 |
|
| 2014 |
García-Jacas CR, Marrero-Ponce Y, Acevedo-Martínez L, Barigye SJ, Valdés-Martiní JR, Contreras-Torres E. QuBiLS-MIDAS: a parallel free-software for molecular descriptors computation based on multilinear algebraic maps. Journal of Computational Chemistry. 35: 1395-409. PMID 24889018 DOI: 10.1002/Jcc.23640 |
0.373 |
|
| 2014 |
Le-Thi-Thu H, Casanola-Martín GM, Marrero-Ponce Y, Rescigno A, Abad C, Khan MT. A rational workflow for sequential virtual screening of chemical libraries on searching for new tyrosinase inhibitors. Current Topics in Medicinal Chemistry. 14: 1473-85. PMID 24853562 DOI: 10.2174/1568026614666140523120336 |
0.748 |
|
| 2014 |
Casanola-Martin GM, Le-Thi-Thu H, Marrero-Ponce Y, Castillo-Garit JA, Torrens F, Rescigno A, Abad C, Khan MT. Tyrosinase enzyme: 1. An overview on a pharmacological target. Current Topics in Medicinal Chemistry. 14: 1494-501. PMID 24853560 DOI: 10.2174/1568026614666140523121427 |
0.737 |
|
| 2014 |
Barigye SJ, Marrero-Ponce Y, Pérez-Giménez F, Bonchev D. Trends in information theory-based chemical structure codification. Molecular Diversity. 18: 673-86. PMID 24705993 DOI: 10.1007/S11030-014-9517-7 |
0.333 |
|
| 2014 |
Martins Alho MA, Marrero-Ponce Y, Barigye SJ, Meneses-Marcel A, Machado Tugores Y, Montero-Torres A, Gómez-Barrio A, Nogal JJ, García-Sánchez RN, Vega MC, Rolón M, Martínez-Fernández AR, Escario JA, Pérez-Giménez F, Garcia-Domenech R, et al. Antiprotozoan lead discovery by aligning dry and wet screening: prediction, synthesis, and biological assay of novel quinoxalinones. Bioorganic & Medicinal Chemistry. 22: 1568-85. PMID 24513185 DOI: 10.1016/J.Bmc.2014.01.036 |
0.758 |
|
| 2014 |
Casanola-Martin GM, Le-Thi-Thu H, Marrero-Ponce Y, Garit JAC, Torrens F, Perez-Gimenez F, Abad C. Analysis of Proteasome Inhibition Prediction Using Atom-Based Quadratic Indices Enhanced by Machine Learning Classification Techniques Letters in Drug Design & Discovery. 11: 705-711. DOI: 10.2174/1570180811666140122001144 |
0.753 |
|
| 2014 |
Ferroud C, Siverio-Mota D, Andujar I, Marrero-Ponce Y, Giner RM, Vicet-Muro L, Cordero-Maldonado ML, Witte PAMD, Crawford AD, Iyarreta-Veitia MS, Pérez-Jiménez F, Aran V. Pharmacological Evaluation of the Anti-Inflammatory Activity and Chemoinformatic Analysis of New Potent 2-Substituted 1-Methyl-5-Nitroindazolinones Current Topics in Medicinal Chemistry. 14: 1-1. DOI: 10.2174/1568026614666140923145506 |
0.645 |
|
| 2014 |
Ruiz-Blanco YB, Marrero-Ponce Y, García Y, Puris A, Bello R, Green J, Sotomayor-Torres CM. A physics-based scoring function for protein structural decoys: Dynamic testing on targets of CASP-ROLL Chemical Physics Letters. 610: 135-140. DOI: 10.1016/J.Cplett.2014.07.014 |
0.393 |
|
| 2013 |
Alvarez-Ginarte YM, Montero-Cabrera LA, García-de la Vega JM, Bencomo-Martínez A, Pupo A, Agramonte-Delgado A, Marrero-Ponce Y, Ruiz-García JA, Mikosch H. Integration of ligand and structure-based virtual screening for identification of leading anabolic steroids. The Journal of Steroid Biochemistry and Molecular Biology. 138: 348-58. PMID 23872659 DOI: 10.1016/J.Jsbmb.2013.07.004 |
0.383 |
|
| 2013 |
Barigye SJ, Marrero-Ponce Y, Santiago OM, López YM, Pérez-Giménez F, Torrens F. Shannon's, mutual, conditional and joint entropy information indices: generalization of global indices defined from local vertex invariants. Current Computer-Aided Drug Design. 9: 164-83. PMID 23700990 DOI: 10.2174/1573409911309020003 |
0.626 |
|
| 2013 |
Brito-Sánchez Y, Castillo-Garit JA, Le-Thi-Thu H, González-Madariaga Y, Torrens F, Marrero-Ponce Y, Rodríguez-Borges JE. Comparative study to predict toxic modes of action of phenols from molecular structures Sar and Qsar in Environmental Research. 24: 235-251. PMID 23437773 DOI: 10.1080/1062936X.2013.766260 |
0.651 |
|
| 2013 |
Ruiz-Blanco YB, Marrero-Ponce Y, Paz W, García Y, Salgado J. Global stability of protein folding from an empirical free energy function. Journal of Theoretical Biology. 321: 44-53. PMID 23313334 DOI: 10.1016/J.Jtbi.2012.12.023 |
0.383 |
|
| 2013 |
Barigye SJ, Marrero-Ponce Y, López YM, Santiago OM, Torrens F, Domenech RG, Galvez J. Event-based criteria in GT-STAF information indices: theory, exploratory diversity analysis and QSPR applications. Sar and Qsar in Environmental Research. 24: 3-34. PMID 23066866 DOI: 10.1080/1062936X.2012.728994 |
0.584 |
|
| 2013 |
Rivera N, Rojas M, Zepeda A, Malagón F, Arán VJ, Marrero-Ponce Y, Rivera E, Fortoul TI. In vivo genotoxicity and cytotoxicity assessment of a novel quinoxalinone with trichomonacide activity. Journal of Applied Toxicology : Jat. 33: 1493-9. PMID 23047729 DOI: 10.1002/Jat.2819 |
0.655 |
|
| 2013 |
Barigye SJ, Marrero-Ponce Y, Martínez-López Y, Torrens F, Artiles-Martínez LM, Pino-Urias RW, Martínez-Santiago O. Relations frequency hypermatrices in mutual, conditional and joint entropy-based information indices. Journal of Computational Chemistry. 34: 259-74. PMID 23015467 DOI: 10.1002/Jcc.23123 |
0.568 |
|
| 2013 |
Barigye SJ, Marrero-Ponce Y, Alfonso-Reguera V, Pérez-Giménez F. Extended GT-STAF information indices based on Markov approximation models Chemical Physics Letters. 570: 147-152. DOI: 10.1016/J.Cplett.2013.03.057 |
0.434 |
|
| 2012 |
Marrero-Ponce Y, Santiago OM, López YM, Barigye SJ, Torrens F. Derivatives in discrete mathematics: a novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR application. Journal of Computer-Aided Molecular Design. 26: 1229-46. PMID 23124489 DOI: 10.1007/S10822-012-9591-9 |
0.617 |
|
| 2012 |
Vega MC, Rolón M, Montero-Torres A, Fonseca-Berzal C, Escario JA, Gómez-Barrio A, Gálvez J, Marrero-Ponce Y, Arán VJ. Synthesis, biological evaluation and chemometric analysis of indazole derivatives. 1,2-Disubstituted 5-nitroindazolinones, new prototypes of antichagasic drug. European Journal of Medicinal Chemistry. 58: 214-27. PMID 23124218 DOI: 10.1016/J.Ejmech.2012.10.009 |
0.725 |
|
| 2012 |
Castillo-Garit JA, Del Toro-Cortés O, Kouznetsov VV, Puentes CO, Romero Bohórquez AR, Vega MC, Rolón M, Escario JA, Gómez-Barrio A, Marrero-Ponce Y, Torrens F, Abad C. Identification in silico and in vitro of novel trypanosomicidal drug-like compounds. Chemical Biology & Drug Design. 80: 38-45. PMID 22405194 DOI: 10.1111/J.1747-0285.2012.01378.X |
0.725 |
|
| 2012 |
Castillo-Garit JA, Abad C, Rodríguez-Borges JE, Marrero-Ponce Y, Torrens F. A review of QSAR studies to discover new drug-like compounds actives against leishmaniasis and trypanosomiasis. Current Topics in Medicinal Chemistry. 12: 852-65. PMID 22352913 DOI: 10.2174/156802612800166756 |
0.655 |
|
| 2012 |
Casañola-Martín GM, Khan MTH, Le-Thi-Thu H, Marrero-Ponce Y, García-Domenech R, Torrens F, Rescigno A. Retrained Classification of Tyrosinase Inhibitors and “In Silico” Potency Estimation by Using Atom-Type Linear Indices International Journal of Chemoinformatics and Chemical Engineering. 2: 42-144. DOI: 10.4018/ijcce.2012070104 |
0.668 |
|
| 2011 |
Le-Thi-Thu H, Marrero-Ponce Y, Casañola-Martin GM, Cardoso GC, Chávez Mdel C, Garcia MM, Morell C, Torrens F, Abad C. A Comparative Study of Nonlinear Machine Learning for the "In Silico" Depiction of Tyrosinase Inhibitory Activity from Molecular Structure. Molecular Informatics. 30: 527-37. PMID 27467154 DOI: 10.1002/Minf.201100021 |
0.801 |
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| 2011 |
Rivera-Borroto OM, Marrero-Ponce Y, García-de la Vega JM, Grau-Ábalo Rdel C. Comparison of combinatorial clustering methods on pharmacological data sets represented by machine learning-selected real molecular descriptors. Journal of Chemical Information and Modeling. 51: 3036-49. PMID 22098113 DOI: 10.1021/Ci2000083 |
0.39 |
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| 2011 |
Marrero-Ponce Y, Siverio-Mota D, Gálvez-Llompart M, Recio MC, Giner RM, García-Domènech R, Torrens F, Arán VJ, Cordero-Maldonado ML, Esguera CV, de Witte PA, Crawford AD. Discovery of novel anti-inflammatory drug-like compounds by aligning in silico and in vivo screening: the nitroindazolinone chemotype. European Journal of Medicinal Chemistry. 46: 5736-53. PMID 22000935 DOI: 10.1016/J.Ejmech.2011.07.053 |
0.804 |
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| 2011 |
Castillo-Garit JA, Vega MC, Rolón M, Marrero-Ponce Y, Gómez-Barrio A, Escario JA, Bello AA, Montero A, Torrens F, Pérez-Giménez F, Arán VJ, Abad C. Ligand-based discovery of novel trypanosomicidal drug-like compounds: in silico identification and experimental support. European Journal of Medicinal Chemistry. 46: 3324-30. PMID 21605926 DOI: 10.1016/J.Ejmech.2011.04.057 |
0.817 |
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| 2011 |
Alvarez-Ginarte YM, Montero-Cabrera LA, de la Vega JM, Noheda-MarÃn P, Marrero-Ponce Y, RuÃz-GarcÃa JA. Anabolic and androgenic activities of 19-nor-testosterone steroids: QSAR study using quantum and physicochemical molecular descriptors. The Journal of Steroid Biochemistry and Molecular Biology. 126: 35-45. PMID 21514384 DOI: 10.1016/J.Jsbmb.2011.04.003 |
0.404 |
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| 2011 |
Rescigno A, Casañola-Martin GM, Sanjust E, Zucca P, Marrero-Ponce Y. Vanilloid derivatives as tyrosinase inhibitors driven by virtual screening-based QSAR models. Drug Testing and Analysis. 3: 176-81. PMID 21125547 DOI: 10.1002/Dta.187 |
0.771 |
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| 2011 |
Le-Thi-Thu H, Casañola-Martín GM, Marrero-Ponce Y, Rescigno A, Saso L, Parmar VS, Torrens F, Abad C. Novel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database. Molecular Diversity. 15: 507-20. PMID 20814821 DOI: 10.1007/S11030-010-9274-1 |
0.833 |
|
| 2011 |
Marrero-Ponce Y, Martínez ER, Casañola-Martín GM, Pérez-Giménez F, Díaz YE, Garcia-Domenech R, Brogues JER. Bond-extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small-medium size organic compounds International Journal of Quantum Chemistry. 111: 8-34. DOI: 10.1002/Qua.22392 |
0.772 |
|
| 2010 |
Casañola-Martin GM, Marrero-Ponce Y, Khan MT, Khan SB, Torrens F, Pérez-Jiménez F, Rescigno A, Abad C. Bond-based 2D quadratic fingerprints in QSAR studies: virtual and in vitro tyrosinase inhibitory activity elucidation. Chemical Biology & Drug Design. 76: 538-45. PMID 20964806 DOI: 10.1111/J.1747-0285.2010.01032.X |
0.834 |
|
| 2010 |
Marrero-Ponce Y, Casañola-Martín GM, Khan MT, Torrens F, Rescigno A, Abad C. Ligand-based computer-aided discovery of tyrosinase inhibitors. Applications of the TOMOCOMD-CARDD method to the elucidation of new compounds. Current Pharmaceutical Design. 16: 2601-24. PMID 20642427 DOI: 10.2174/138161210792389216 |
0.832 |
|
| 2010 |
Ortega-Broche SE, Marrero-Ponce Y, Díaz YE, Torrens F, Pérez-Giménez F. TOMOCOMD-CAMPS and protein bilinear indices--novel bio-macromolecular descriptors for protein research: I. Predicting protein stability effects of a complete set of alanine substitutions in the Arc repressor. The Febs Journal. 277: 3118-46. PMID 20584078 DOI: 10.1111/J.1742-4658.2010.07711.X |
0.611 |
|
| 2010 |
Marrero-Ponce Y, Martínez-Albelo ER, Casañola-Martín GM, Castillo-Garit JA, Echevería-Díaz Y, Zaldivar VR, Tygat J, Borges JE, García-Domenech R, Torrens F, Pérez-Giménez F. Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules. Molecular Diversity. 14: 731-53. PMID 20063184 DOI: 10.1007/S11030-009-9201-5 |
0.797 |
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| 2010 |
Castillo-Garit JA, Vega MC, Rolon M, Marrero-Ponce Y, Kouznetsov VV, Torres DF, Gómez-Barrio A, Bello AA, Montero A, Torrens F, Pérez-Giménez F. Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis. European Journal of Pharmaceutical Sciences : Official Journal of the European Federation For Pharmaceutical Sciences. 39: 30-6. PMID 19854271 DOI: 10.1016/J.Ejps.2009.10.007 |
0.726 |
|
| 2010 |
Le-Thi-Thu H, Cardoso GC, Casañola-Martin GM, Marrero-Ponce Y, Puris A, Torrens F, Rescigno A, Abad C. QSAR models for tyrosinase inhibitory activity description applying modern statistical classification techniques: A comparative study Chemometrics and Intelligent Laboratory Systems. 104: 249-259. DOI: 10.1016/J.Chemolab.2010.08.016 |
0.807 |
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| 2009 |
Marrero-Ponce Y, Ortega-Broche SE, Díaz YE, Alvarado YJ, Cubillan N, Cardoso GC, Torrens F, Pérez-Giménez F. Nucleotide's bilinear indices: novel bio-macromolecular descriptors for bioinformatics studies of nucleic acids. I. Prediction of paromomycin's affinity constant with HIV-1 Psi-RNA packaging region. Journal of Theoretical Biology. 259: 229-41. PMID 19272394 DOI: 10.1016/J.Jtbi.2009.02.021 |
0.581 |
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| 2009 |
Castillo-Garit JA, Marrero-Ponce Y, Torrens F, García-Domenech R, Rodríguez-Borges JE. Applications of Bond‐Based 3D‐Chiral Quadratic Indices in QSAR Studies Related to Central Chirality Codification Qsar & Combinatorial Science. 28: 1465-1477. DOI: 10.1002/Qsar.200960085 |
0.656 |
|
| 2009 |
Rivera-Borroto OM, Marrero-Ponce Y, Meneses-Marcel A, Escario JA, Barrio AG, Arán VJ, Alho MAM, Pereira DM, Nogal JJ, Torrens F, Ibarra-Velarde F, Montenegro YV, Huesca-Guillén A, Rivera N, Vogel C. Discovery of Novel Trichomonacidals Using LDA‐Driven QSAR Models and Bond‐Based Bilinear Indices as Molecular Descriptors Qsar & Combinatorial Science. 28: 9-26. DOI: 10.1002/Qsar.200610165 |
0.724 |
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| 2008 |
Casañola-Martín GM, Marrero-Ponce Y, Tareq Hassan Khan M, Torrens F, Pérez-Giménez F, Rescigno A. Atom- and bond-based 2D TOMOCOMD-CARDD approach and ligand-based virtual screening for the drug discovery of new tyrosinase inhibitors. Journal of Biomolecular Screening. 13: 1014-24. PMID 19015291 DOI: 10.1177/1087057108326078 |
0.839 |
|
| 2008 |
Meneses-Marcel A, Rivera-Borroto OM, Marrero-Ponce Y, Montero A, Machado Tugores Y, Escario JA, Gómez Barrio A, Montero Pereira D, Nogal JJ, Kouznetsov VV, Ochoa Puentes C, Bohórquez AR, Grau R, Torrens F, Ibarra-Velarde F, et al. New antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptors. Journal of Biomolecular Screening. 13: 785-94. PMID 18753687 DOI: 10.1177/1087057108323122 |
0.813 |
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| 2008 |
Castillo-Garit JA, Marrero-Ponce Y, Escobar J, Torrens F, Rotondo R. A novel approach to predict aquatic toxicity from molecular structure. Chemosphere. 73: 415-27. PMID 18597811 DOI: 10.1016/J.Chemosphere.2008.05.024 |
0.676 |
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| 2008 |
Alvarez-Ginarte YM, Crespo-Otero R, Marrero-Ponce Y, Noheda-Marin P, Garcia de la Vega JM, Montero-Cabrera LA, Ruiz García JA, Caldera-Luzardo JA, Alvarado YJ. Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues. Bioorganic & Medicinal Chemistry. 16: 6448-59. PMID 18514531 DOI: 10.1016/J.Bmc.2008.04.001 |
0.481 |
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| 2008 |
Marrero-Ponce Y, Meneses-Marcel A, Rivera-Borroto OM, García-Domenech R, De Julián-Ortiz JV, Montero A, Escario JA, Barrio AG, Pereira DM, Nogal JJ, Grau R, Torrens F, Vogel C, Arán VJ. Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compounds. Journal of Computer-Aided Molecular Design. 22: 523-40. PMID 18483767 DOI: 10.1007/S10822-008-9171-1 |
0.822 |
|
| 2008 |
Castillo-Garit JA, Marrero-Ponce Y, Torrens F, García-Domenech R, Romero-Zaldivar V. Bond-based 3D-chiral linear indices: theory and QSAR applications to central chirality codification. Journal of Computational Chemistry. 29: 2500-12. PMID 18470969 DOI: 10.1002/Jcc.20964 |
0.67 |
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| 2008 |
Castillo-Garit JA, Marrero-Ponce Y, Torrens F, García-Domenech R. Estimation of ADME properties in drug discovery: predicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices. Journal of Pharmaceutical Sciences. 97: 1946-76. PMID 17724669 DOI: 10.1002/Jps.21122 |
0.68 |
|
| 2008 |
Alvarez-Ginarte YM, Marrero-Ponce Y, Ruiz-García JA, Montero-Cabrera LA, García de la Vega JM, Noheda Marin P, Crespo-Otero R, Zaragoza FT, García-Domenech R. Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids. Journal of Computational Chemistry. 29: 317-33. PMID 17639502 DOI: 10.1002/Jcc.20745 |
0.522 |
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| 2008 |
Castillo-Garit JA, Martinez-Santiago O, Marrero-Ponce Y, Casañola-Martín GM, Torrens F. Atom-based non-stochastic and stochastic bilinear indices: Application to QSPR/QSAR studies of organic compounds Chemical Physics Letters. 464: 107-112. DOI: 10.1016/J.Cplett.2008.08.094 |
0.813 |
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| 2008 |
Marrero-Ponce Y, Torrens F, García-Domenech R, Ortega-Broche SE, Zaldivar VR. Novel 2D TOMOCOMD-CARDD molecular descriptors: atom-based stochastic and non-stochastic bilinear indices and their QSPR applications Journal of Mathematical Chemistry. 44: 650-673. DOI: 10.1007/S10910-008-9389-0 |
0.664 |
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| 2008 |
Marrero-Ponce Y, Castillo-Garit JA, Castro EA, Torrens F, Rotondo R. 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: Theory and QSAR applications to central chirality codification Journal of Mathematical Chemistry. 44: 755-786. DOI: 10.1007/S10910-008-9386-3 |
0.656 |
|
| 2007 |
Casañola-Martín GM, Marrero-Ponce Y, Khan MT, Ather A, Khan KM, Torrens F, Rotondo R. Dragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays. European Journal of Medicinal Chemistry. 42: 1370-81. PMID 17637486 DOI: 10.1016/J.Ejmech.2007.01.026 |
0.834 |
|
| 2007 |
Marrero-Ponce Y, Khan MT, Casañola Martín GM, Ather A, Sultankhodzhaev MN, Torrens F, Rotondo R. Prediction of tyrosinase inhibition activity using atom-based bilinear indices. Chemmedchem. 2: 449-78. PMID 17366651 DOI: 10.1002/Cmdc.200600186 |
0.714 |
|
| 2007 |
Marrero-Ponce Y, Khan MT, Casañola-Martín GM, Ather A, Sultankhodzhaev MN, García-Domenech R, Torrens F, Rotondo R. Bond-based 2D TOMOCOMD-CARDD approach for drug discovery: aiding decision-making in 'in silico' selection of new lead tyrosinase inhibitors. Journal of Computer-Aided Molecular Design. 21: 167-88. PMID 17333484 DOI: 10.1007/S10822-006-9094-7 |
0.816 |
|
| 2007 |
Castillo-Garit JA, Marrero-Ponce Y, Torrens F, Rotondo R. Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification. Journal of Molecular Graphics & Modelling. 26: 32-47. PMID 17110145 DOI: 10.1016/J.Jmgm.2006.09.007 |
0.663 |
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| 2007 |
Casañola-Martín GM, Marrero-Ponce Y, Khan MT, Ather A, Sultan S, Torrens F, Rotondo R. TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-based linear indices. Bioorganic & Medicinal Chemistry. 15: 1483-503. PMID 17110117 DOI: 10.1016/J.Bmc.2006.10.067 |
0.841 |
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| 2006 |
Marrero-Ponce Y, Torrens F, Alvarado YJ, Rotondo R. Bond-based global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicals. Journal of Computer-Aided Molecular Design. 20: 685-701. PMID 17186417 DOI: 10.1007/S10822-006-9089-4 |
0.67 |
|
| 2006 |
Marrero-Ponce Y, Meneses-Marcel A, Castillo-Garit JA, Machado-Tugores Y, Escario JA, Barrio AG, Pereira DM, Nogal-Ruiz JJ, Arán VJ, Martínez-Fernández AR, Torrens F, Rotondo R, Ibarra-Velarde F, Alvarado YJ. Predicting antitrichomonal activity: a computational screening using atom-based bilinear indices and experimental proofs. Bioorganic & Medicinal Chemistry. 14: 6502-24. PMID 16875830 DOI: 10.1016/J.Bmc.2006.06.016 |
0.824 |
|
| 2006 |
Montero-Torres A, García-Sánchez RN, Marrero-Ponce Y, Machado-Tugores Y, Nogal-Ruiz JJ, Martínez-Fernández AR, Arán VJ, Ochoa C, Meneses-Marcel A, Torrens F. Non-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental assessment of a promising method for the discovery of new antimalarial compounds. European Journal of Medicinal Chemistry. 41: 483-93. PMID 16545891 DOI: 10.1016/J.Ejmech.2005.12.010 |
0.818 |
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| 2006 |
Vega MC, Montero-Torres A, Marrero-Ponce Y, Rolón M, Gómez-Barrio A, Escario JA, Arán VJ, Nogal JJ, Meneses-Marcel A, Torrens F. New ligand-based approach for the discovery of antitrypanosomal compounds. Bioorganic & Medicinal Chemistry Letters. 16: 1898-904. PMID 16455249 DOI: 10.1016/J.Bmcl.2005.12.087 |
0.796 |
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| 2006 |
Castillo-Garit JA, Marrero-Ponce Y, Torrens F. Atom-based 3D-chiral quadratic indices. Part 2: prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data set. Bioorganic & Medicinal Chemistry. 14: 2398-408. PMID 16325409 DOI: 10.1016/J.Bmc.2005.11.024 |
0.643 |
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| 2006 |
Casañola-Martín GM, Khan MT, Marrero-Ponce Y, Ather A, Sultankhodzhaev MN, Torrens F. New tyrosinase inhibitors selected by atomic linear indices-based classification models. Bioorganic & Medicinal Chemistry Letters. 16: 324-30. PMID 16275084 DOI: 10.1016/J.Bmcl.2005.09.085 |
0.832 |
|
| 2006 |
Marrero-Ponce Y, Marrero RM, Torrens F, Martinez Y, Bernal MG, Zaldivar VR, Castro EA, Abalo RG. Non-stochastic and stochastic linear indices of the molecular pseudograph's atom-adjacency matrix: a novel approach for computational in silico screening and "rational" selection of new lead antibacterial agents. Journal of Molecular Modeling. 12: 255-71. PMID 16270182 DOI: 10.1007/S00894-005-0024-8 |
0.73 |
|
| 2006 |
Alvarez-Ginarte YM, Crespo-Otero R, Marrero-Ponce Y, Montero LA, Ruiz-García JA, Padrón-García A, Zaragoza FT. Quantitative Structure–Activity Relationship of the 4,5α‐Dihydrotestosterone Steroid Family Qsar & Combinatorial Science. 25: 881-894. DOI: 10.1002/Qsar.200510162 |
0.705 |
|
| 2005 |
Marrero-Ponce Y, Machado-Tugores Y, Pereira DM, Escario JA, Barrio AG, Nogal-Ruiz JJ, Ochoa C, Arán VJ, Martínez-Fernández AR, Sánchez RN, Montero-Torres A, Torrens F, Meneses-Marcel A. A computer-based approach to the rational discovery of new trichomonacidal drugs by atom-type linear indices. Current Drug Discovery Technologies. 2: 245-65. PMID 16475921 DOI: 10.2174/157016305775202955 |
0.829 |
|
| 2005 |
Marrero-Ponce Y, Castillo-Garit JA. 3D-chiral atom, atom-type, and total non-stochastic and stochastic molecular linear indices and their applications to central chirality codification. Journal of Computer-Aided Molecular Design. 19: 369-83. PMID 16231198 DOI: 10.1007/S10822-005-7575-8 |
0.474 |
|
| 2005 |
Montero-Torres A, Vega MC, Marrero-Ponce Y, Rolón M, Gómez-Barrio A, Escario JA, Arán VJ, Martínez-Fernández AR, Meneses-Marcel A. A novel non-stochastic quadratic fingerprints-based approach for the 'in silico' discovery of new antitrypanosomal compounds. Bioorganic & Medicinal Chemistry. 13: 6264-75. PMID 16115770 DOI: 10.1016/J.Bmc.2005.06.049 |
0.772 |
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| 2005 |
Marrero-Ponce Y, Iyarreta-Veitía M, Montero-Torres A, Romero-Zaldivar C, Brandt CA, Avila PE, Kirchgatter K, Machado Y. Ligand-based virtual screening and in silico design of new antimalarial compounds using nonstochastic and stochastic total and atom-type quadratic maps. Journal of Chemical Information and Modeling. 45: 1082-100. PMID 16045304 DOI: 10.1021/Ci050085T |
0.591 |
|
| 2005 |
Meneses-Marcel A, Marrero-Ponce Y, Machado-Tugores Y, Montero-Torres A, Pereira DM, Escario JA, Nogal-Ruiz JJ, Ochoa C, Arán VJ, Martínez-Fernández AR, García Sánchez RN. A linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: outcomes of in silico studies supported by experimental results. Bioorganic & Medicinal Chemistry Letters. 15: 3838-43. PMID 16005626 DOI: 10.1016/J.Bmcl.2005.05.124 |
0.77 |
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| 2005 |
Marrero-Ponce Y, Medina-Marrero R, Castillo-Garit JA, Romero-Zaldivar V, Torrens F, Castro EA. Protein linear indices of the 'macromolecular pseudograph alpha-carbon atom adjacency matrix' in bioinformatics. Part 1: prediction of protein stability effects of a complete set of alanine substitutions in Arc repressor. Bioorganic & Medicinal Chemistry. 13: 3003-15. PMID 15781410 DOI: 10.1016/J.Bmc.2005.01.062 |
0.645 |
|
| 2005 |
Marrero-Ponce Y, Medina-Marrero R, Torrens F, Martinez Y, Romero-Zaldivar V, Castro EA. Atom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: a promising approach for modeling of antibacterial activity. Bioorganic & Medicinal Chemistry. 13: 2881-99. PMID 15781398 DOI: 10.1016/J.Bmc.2005.02.015 |
0.713 |
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| 2005 |
Marrero-Ponce Y, Montero-Torres A, Zaldivar CR, Veitía MI, Peréz MM, Sánchez RN. Non-stochastic and stochastic linear indices of the 'molecular pseudograph's atom adjacency matrix': application to 'in silico' studies for the rational discovery of new antimalarial compounds. Bioorganic & Medicinal Chemistry. 13: 1293-304. PMID 15670938 DOI: 10.1016/j.bmc.2004.11.008 |
0.467 |
|
| 2005 |
Marrero-Ponce Y, Castillo-Garit JA, Olazabal E, Serrano HS, Morales A, Castañedo N, Ibarra-Velarde F, Huesca-Guillen A, Sánchez AM, Torrens F, Castro EA. Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic. Bioorganic & Medicinal Chemistry. 13: 1005-20. PMID 15670908 DOI: 10.1016/J.Bmc.2004.11.040 |
0.721 |
|
| 2005 |
Marrero-Ponce Y, Huesca-Guillén A, Ibarra-Velarde F. Quadratic indices of the ‘molecular pseudograph's atom adjacency matrix’ and their stochastic forms: a novel approach for virtual screening and in silico discovery of new lead paramphistomicide drugs-like compounds Journal of Molecular Structure-Theochem. 717: 67-79. DOI: 10.1016/J.Theochem.2004.11.027 |
0.591 |
|
| 2004 |
Marrero-Ponce Y, Castillo-Garit JA, Olazabal E, Serrano HS, Morales A, Castañedo N, Ibarra-Velarde F, Huesca-Guillen A, Jorge E, del Valle A, Torrens F, Castro EA. TOMOCOMD-CARDD, a novel approach for computer-aided 'rational' drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compounds. Journal of Computer-Aided Molecular Design. 18: 615-34. PMID 15849993 DOI: 10.1007/S10822-004-5171-Y |
0.725 |
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| 2004 |
Marrero-Ponce Y. Linear indices of the "molecular pseudograph's atom adjacency matrix": definition, significance-interpretation, and application to QSAR analysis of flavone derivatives as HIV-1 integrase inhibitors. Journal of Chemical Information and Computer Sciences. 44: 2010-26. PMID 15554670 DOI: 10.1021/Ci049950K |
0.462 |
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