| Year |
Citation |
Score |
| 2023 |
Sandoval C, Torrens F, Godoy K, Reyes C, Farías J. Application of Quantitative Structure-Activity Relationships in the Prediction of New Compounds with Anti-Leukemic Activity. International Journal of Molecular Sciences. 24. PMID 37569634 DOI: 10.3390/ijms241512258 |
0.382 |
|
| 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 |
0.663 |
|
| 2021 |
Castellano G, León A, Torrens F. Classification of Congeneric and QSAR of Homologous Antileukemic -Alkylcysteine Ketones. Molecules (Basel, Switzerland). 26. PMID 33466352 DOI: 10.3390/molecules26010235 |
0.358 |
|
| 2021 |
Castillo-Garit JA, Barigye SJ, Pham-The H, Pérez-Doñate V, Torrens F, Pérez-Giménez F. Computational identification of chemical compounds with potential anti-Chagas activity using a classification tree. Sar and Qsar in Environmental Research. 32: 71-83. PMID 33455460 DOI: 10.1080/1062936X.2020.1863857 |
0.413 |
|
| 2020 |
Cañizares-Carmenate Y, Cárdenas AA, Llerena VR, Torrens F, Castillo-Garit JA. Computational approach to the discovery of potential neprilysin inhibitors compounds for cardiovascular diseases treatment Medicinal Chemistry Research. 29: 897-909. DOI: 10.1007/S00044-020-02529-0 |
0.347 |
|
| 2018 |
Castillo-Garit JA, Flores-Balmaseda N, Álvarez O, Pham-The H, Pérez-Doñate V, Torrens F, Pérez-Giménez F. Computational identification of chemical compounds with potential activity against Leishmania amazonensis using nonlinear machine learning techniques. Current Topics in Medicinal Chemistry. PMID 30499402 DOI: 10.2174/1568026619666181130121558 |
0.515 |
|
| 2017 |
Castillo-Garit JA, Casañola-Martin GM, Barigye SJ, Pham-The H, Torrens F, Torreblanca A. Machine learning-based models to predict modes of toxic action of phenols to Tetrahymena pyriformis. Sar and Qsar in Environmental Research. 28: 735-747. PMID 29022372 DOI: 10.1080/1062936X.2017.1376705 |
0.748 |
|
| 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 |
0.599 |
|
| 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 |
0.702 |
|
| 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 |
0.633 |
|
| 2016 |
Castillo-Garit JA, Abad C, Casañola-Martin GM, Barigye SJ, Torrens F, Torreblanca A. Prediction of Aquatic Toxicity of Benzene Derivatives to Tetrahymena pyriformis According to OECD Principles. Current Pharmaceutical Design. 22: 5085-5094. PMID 27568732 DOI: 10.2174/1381612822666160804095107 |
0.688 |
|
| 2016 |
Cañizares-Carmenate Y, Mena-Ulecia K, Perera-Sardiña Y, Torrens F, Castillo-Garit JA. An approach to identify new antihypertensive agents using Thermolysin as model: In silico study based on QSARINS and docking Arabian Journal of Chemistry. 12: 4861-4877. DOI: 10.1016/J.Arabjc.2016.10.003 |
0.454 |
|
| 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 |
0.826 |
|
| 2015 |
Castellano G, Torrens F. Quantitative Structure-Antioxidant Activity Models of Isoflavonoids: A Theoretical Study. International Journal of Molecular Sciences. 16: 12891-906. PMID 26062128 DOI: 10.3390/Ijms160612891 |
0.474 |
|
| 2015 |
Castellano G, Torrens F. Information entropy-based classification of triterpenoids and steroids from Ganoderma. Phytochemistry. 116: 305-313. PMID 26024957 DOI: 10.1016/J.Phytochem.2015.05.008 |
0.416 |
|
| 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 |
0.816 |
|
| 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 |
0.582 |
|
| 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 |
0.653 |
|
| 2014 |
Torrens F, Castellano G. Molecular classification of pesticides including persistent organic pollutants, phenylurea and sulphonylurea herbicides. Molecules (Basel, Switzerland). 19: 7388-414. PMID 24905607 DOI: 10.3390/Molecules19067388 |
0.433 |
|
| 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 |
0.735 |
|
| 2014 |
Torrens F, Castellano G. QSPR prediction of chromatographic retention times of pesticides: partition and fractal indices. Journal of Environmental Science and Health. Part. B, Pesticides, Food Contaminants, and Agricultural Wastes. 49: 400-7. PMID 24762177 DOI: 10.1080/03601234.2014.894773 |
0.425 |
|
| 2014 |
Garro Martinez JC, Vega-Hissi EG, Andrada MF, Duchowicz PR, Torrens F, Estrada MR. Lacosamide derivatives with anticonvulsant activity as carbonic anhydrase inhibitors. Molecular modeling, docking and QSAR analysis. Current Computer-Aided Drug Design. 10: 160-7. PMID 24724895 DOI: 10.2174/1573409910666140410123706 |
0.445 |
|
| 2014 |
Castellano G, Lara A, Torrens F. Classification of stilbenoid compounds by entropy of artificial intelligence. Phytochemistry. 97: 62-9. PMID 24239224 DOI: 10.1016/J.Phytochem.2013.10.010 |
0.397 |
|
| 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 |
0.754 |
|
| 2013 |
Torrens F, Castellano G. Information theoretic entropy for molecular classification: oxadiazolamines as potential therapeutic agents. Current Computer-Aided Drug Design. 9: 241-53. PMID 23700996 DOI: 10.2174/1573409911309020009 |
0.374 |
|
| 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 |
0.629 |
|
| 2013 |
Castellano G, González-Santander JL, Lara A, Torrens F. Classification of flavonoid compounds by using entropy of information theory. Phytochemistry. 93: 182-91. PMID 23642389 DOI: 10.1016/J.Phytochem.2013.03.024 |
0.396 |
|
| 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 |
0.668 |
|
| 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 |
0.595 |
|
| 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 |
0.619 |
|
| 2013 |
Torrens F, Castellano G. Bundlet Model of Single- Wall Carbon, BC2N and BN Nanotubes, Cones and Horns in Organic Solvents Journal of Nanomaterials & Molecular Nanotechnology. 2013. DOI: 10.4172/2324-8777.1000107 |
0.325 |
|
| 2013 |
Torrens F, Casrtellano G. Solvent features of cluster single-wall C, BC2N and BN nanotubes, cones and horns Microelectronic Engineering. 108: 127-133. DOI: 10.1016/J.Mee.2013.02.046 |
0.312 |
|
| 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 |
0.629 |
|
| 2012 |
Torrens F, Castellano G. QSPR prediction of retention times of phenylurea herbicides by biological plastic evolution. Current Drug Safety. 7: 262-8. PMID 23062238 DOI: 10.2174/157488612804096551 |
0.404 |
|
| 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 |
0.691 |
|
| 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 |
0.679 |
|
| 2012 |
Torrens F, Gómez CM, Monzó IS, Abad C, Campos A. Modelling Monomer/Disc Composites Phase Behaviour Macromolecular Symposia. 311: 49-56. DOI: 10.1002/Masy.201000108 |
0.307 |
|
| 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 |
0.796 |
|
| 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 |
0.689 |
|
| 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 |
0.712 |
|
| 2011 |
Torrens F, Castellano G. (Co-)solvent selection for single-wall carbon nanotubes: best solvents, acids, superacids and guest-host inclusion complexes. Nanoscale. 3: 2494-510. PMID 21331393 DOI: 10.1039/C0Nr00922A |
0.304 |
|
| 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 |
0.822 |
|
| 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 |
0.824 |
|
| 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 |
0.819 |
|
| 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 |
0.615 |
|
| 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 |
0.792 |
|
| 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 |
0.722 |
|
| 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 |
0.803 |
|
| 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 |
0.598 |
|
| 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 |
0.622 |
|
| 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 |
0.72 |
|
| 2008 |
Torrens F, Castellano G. Improvement of charge-transfer indices for multifunctional amino acids: Application to lysozyme† Sar and Qsar in Environmental Research. 19: 643-654. PMID 19061081 DOI: 10.1080/10629360802551000 |
0.315 |
|
| 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 |
0.829 |
|
| 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 |
0.712 |
|
| 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 |
0.685 |
|
| 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 |
0.722 |
|
| 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 |
0.671 |
|
| 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 |
0.652 |
|
| 2008 |
Torrens F, Castellano G. Fractal Dimension of Transdermal-Delivery Drug Models: 4-Alkylanilines Journal of Liquid Chromatography & Related Technologies. 31: 2337-2347. DOI: 10.1080/10826070802281877 |
0.371 |
|
| 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 |
0.808 |
|
| 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 |
0.667 |
|
| 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 |
0.66 |
|
| 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 |
0.826 |
|
| 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 |
0.743 |
|
| 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 |
0.809 |
|
| 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 |
0.635 |
|
| 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 |
0.832 |
|
| 2007 |
Torrens F, Castellano G. Effect of packing on the cluster nature of C nanotubes: An information entropy analysis Microelectronics Journal. 38: 1109-1122. DOI: 10.1016/J.Mejo.2006.04.004 |
0.32 |
|
| 2007 |
Ponce YM, Khan MTH, Martín GMC, Ather A, Sultankhodzhaev MN, Torrens F, Rotondo R, Alvarado YJ. Atom‐Based 2D Quadratic Indices in Drug Discovery of Novel Tyrosinase Inhibitors: Results of In Silico Studies Supported by Experimental Results Qsar & Combinatorial Science. 26: 469-487. DOI: 10.1002/Qsar.200610156 |
0.524 |
|
| 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 |
0.678 |
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| 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 |
0.699 |
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| 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 |
0.716 |
|
| 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 |
0.646 |
|
| 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 |
0.65 |
|
| 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 |
0.818 |
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| 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 |
0.726 |
|
| 2006 |
Torrens F, Castellano G. Periodic Classification of Local Anaesthetics (Procaine Analogues) International Journal of Molecular Sciences. 7: 12-34. DOI: 10.3390/I8010012 |
0.352 |
|
| 2006 |
Torrens F, Castellano G. Fractal dimension of active-site models of zeolite catalysts Journal of Nanomaterials. 2006: 11-11. DOI: 10.1155/Jnm/2006/17052 |
0.327 |
|
| 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 |
0.735 |
|
| 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 |
0.651 |
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| 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 |
0.715 |
|
| 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 |
0.724 |
|
| 2005 |
Torrens F. Calculations on cyclopyranoses as co-solvents of single-wall carbon nanotubes Molecular Simulation. 31: 107-114. DOI: 10.1080/08927020412331308494 |
0.323 |
|
| 2004 |
Torrens F. Valence topological charge-transfer indices for dipole moments: percutaneous enhancers. Molecules (Basel, Switzerland). 9: 1222-35. PMID 18007514 DOI: 10.3390/91201222 |
0.335 |
|
| 2004 |
Ponce YM, Marrero RM, Castro EA, Ramos de Armas R, Díaz HG, Zaldivar VR, Torrens F. Protein quadratic indices of the "macromolecular pseudograph's alpha-carbon atom adjacency matrix". 1. Prediction of Arc repressor alanine-mutant's stability. Molecules (Basel, Switzerland). 9: 1124-47. PMID 18007508 DOI: 10.3390/91201124 |
0.429 |
|
| 2004 |
Ponce YM, Garit JA, Torrens F, Zaldivar VR, Castro EA. Atom, atom-type, and total linear indices of the "molecular pseudograph's atom adjacency matrix": application to QSPR/QSAR studies of organic compounds. Molecules (Basel, Switzerland). 9: 1100-23. PMID 18007507 |
0.355 |
|
| 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 |
|
| 2004 |
Torrens F. Valence topological charge-transfer indices for dipole moments. Molecular Diversity. 8: 365-70. PMID 15612640 DOI: 10.1023/B:Modi.0000047508.78271.B1 |
0.33 |
|
| 2004 |
Ponce YM, Diaz HG, Zaldivar VR, Torrens F, Castro EA. 3D-chiral quadratic indices of the 'molecular pseudograph's atom adjacency matrix' and their application to central chirality codification: classification of ACE inhibitors and prediction of sigma-receptor antagonist activities. Bioorganic & Medicinal Chemistry. 12: 5331-42. PMID 15388160 DOI: 10.1016/J.Bmc.2004.07.051 |
0.519 |
|
| 2004 |
Torrens F. A chemical index inspired by biological plastic evolution: valence-isoelectronic series of aromatics. Journal of Chemical Information and Computer Sciences. 44: 575-81. PMID 15032538 DOI: 10.1021/Ci034213U |
0.373 |
|
| 2004 |
Torrens F. Table of periodic properties of fullerenes based on structural parameters. Journal of Chemical Information and Computer Sciences. 44: 60-7. PMID 14741011 DOI: 10.1021/Ci030029X |
0.307 |
|
| 2004 |
Torrens F. Structural, chemical topological, electrotopological and electronic structure hypotheses. Combinatorial Chemistry & High Throughput Screening. 6: 801-9. PMID 14683486 DOI: 10.2174/138620703771826919 |
0.321 |
|
| 2004 |
Ponce YM, Nodarse D, Díaz HG, Armas RRd, Zaldivar VR, Torrens F, Castro EA. Nucleic Acid Quadratic Indices of the "Macromolecular Graph's Nucleotides Adjacency Matrix". Modeling of Footprints after the Interaction of Paromomycin with the HIV-1 Ψ-RNA Packaging Region International Journal of Molecular Sciences. 5: 276-293. DOI: 10.3390/I5110276 |
0.404 |
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| 2004 |
Castro EA, Torrens F, Toropov AA, Nesterov IV, Nabiev OM. QSAR modeling ANTI-HIV-1 activities by optimization of correlation weights of local graph invariants Molecular Simulation. 30: 691-696. DOI: 10.1080/08927020412331272449 |
0.384 |
|
| 2004 |
Torrens F. An Improved Force Field for O2, CO and CN Binding to Metalloporphyrins Journal of Inclusion Phenomena and Macrocyclic Chemistry. 49: 37-46. DOI: 10.1023/B:Jiph.0000031111.00613.4C |
0.301 |
|
| 2003 |
Torrens F. Effect of elliptical deformation on molecular polarizabilities of model carbon nanotubes from atomic increments. Journal of Nanoscience and Nanotechnology. 3: 313-8. PMID 14598445 DOI: 10.1166/Jnn.2003.192 |
0.314 |
|
| 2003 |
Toropov AA, Nabiev OM, Duchowicz P, Castro EA, Torrens F. QSPR Modeling of Hydrocarbon Dipole Moments by Means of Correlation Weighting of Local Graph Invariants Journal of Theoretical and Computational Chemistry. 2: 139-146. DOI: 10.1142/S0219633603000409 |
0.322 |
|
| 2003 |
Torrens F. Characterizing cavity-like spaces in active-site models of zeolites Computational Materials Science. 27: 96-101. DOI: 10.1016/S0927-0256(02)00431-7 |
0.329 |
|
| 2002 |
Torrens F. Fractal Hybrid Orbitals Analysis of the Tertiary Structure of Protein Molecules Molecules. 7: 26-37. DOI: 10.3390/70100026 |
0.316 |
|
| 2002 |
Torrens F. Fractal dimension of zeolite catalysts Molecular Physics. 100: 3105-3109. DOI: 10.1080/00268970210132496 |
0.36 |
|
| 2002 |
Torrens F. Fractal Dimension of Different Structural-Type Zeolites and of the Active Sites Topics in Catalysis. 18: 291-297. DOI: 10.1023/A:1013807209673 |
0.314 |
|
| 2001 |
Torrens F. A new topological index to elucidate apolar hydrocarbons. Journal of Computer-Aided Molecular Design. 15: 709-719. PMID 11718476 DOI: 10.1023/A:1012214227098 |
0.323 |
|
| 2001 |
Torrens F. Calculation of partition coefficient and hydrophobic moment of the secondary structure of lysozyme. Journal of Chromatography A. 908: 215-221. PMID 11218124 DOI: 10.1016/S0021-9673(00)00727-5 |
0.305 |
|
| 2001 |
Torrens F. Characterizing Cavities in Model Inclusion Fullerenes: A Comparative Study International Journal of Molecular Sciences. 2: 72-88. DOI: 10.3390/I2020072 |
0.352 |
|
| 2001 |
Torrens F. Molecular Polarizability of Sc and C (Fullerene and Graphite) Clusters Molecules. 6: 496-509. DOI: 10.3390/60600496 |
0.304 |
|
| 1999 |
Torrens F, Sánchez-Marı́n J, Nebot-Gil I. Interacting induced dipoles polarization model for molecular polarizabilities. Reference molecules, amino acids and model peptides Journal of Molecular Structure-Theochem. 463: 27-39. DOI: 10.1016/S0166-1280(98)00389-3 |
0.323 |
|
| 1998 |
Torrens F, Sánchez-Marı́n J, Nebot-Gil I. Characterizing cavities in model inclusion molecules: a comparative study. Journal of Molecular Graphics & Modelling. 16: 57-71. PMID 9879056 DOI: 10.1016/S1093-3263(98)00011-4 |
0.362 |
|
| 1998 |
Torrens F, Sánchez-Marín J, Nebot-Gil I. Interacting induced dipoles polarization model for molecular polarizabilities: application to benzothiazole (A)-benzobisthiazole (B) oligomers AB13A Journal of Molecular Structure-Theochem. 426: 105-116. DOI: 10.1016/S0166-1280(97)00312-6 |
0.36 |
|
| 1998 |
Torrens F, Sánchez-Marı́n J, Nebot-Gil I. Universal model for the calculation of all organic solvent–water partition coefficients Journal of Chromatography A. 827: 345-358. DOI: 10.1016/S0021-9673(98)00766-3 |
0.323 |
|
| 1998 |
Torrens F, Rubio M, Sánchez-Marín J. AMYR 2: A new version of a computer program for pair potential calculation of molecular associations Computer Physics Communications. 115: 87-89. DOI: 10.1016/S0010-4655(98)00098-8 |
0.346 |
|
| 1997 |
Torrens F. Theoretical characterization of iron and manganese porphyrins for catalyzed saturated alkane hydroxylations Journal of Molecular Catalysis a-Chemical. 119: 393-403. DOI: 10.1016/S1381-1169(96)00503-1 |
0.325 |
|
| 1996 |
Torrens F, Sánchez-Marín J, Nebot-Gil I. Torsional effects on the molecular polarizabilities of the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A Journal of Molecular Graphics. 14: 245-259. PMID 9097231 DOI: 10.1016/S0263-7855(96)00082-3 |
0.307 |
|
| 1993 |
Rubio M, Torrens F, Sánchez-Marín J. Are most of the stationary points in a molecular association minima? Application of Fraga's potential to benzene-benzene Journal of Computational Chemistry. 14: 647-654. DOI: 10.1002/Jcc.540140604 |
0.383 |
|
| 1992 |
Rodríuez J, Sánchez-Marín J, Torrens F, Ruette F. Molecular aggregation of polycyclic aromatic hydrocarbons. A theoretical modelling of coronene aggregation Journal of Molecular Structure-Theochem. 254: 429-441. DOI: 10.1016/0166-1280(92)80086-2 |
0.337 |
|
| 1991 |
Torrens F, Ortí E, Sánchez-marín J. Improved AMYR program: an algorithm for the theoretical simulation of molecular associations, including geometrical and topological characterization of the dimers. Journal of Molecular Graphics. 9: 254-256. PMID 1772851 DOI: 10.1016/0263-7855(91)80020-Z |
0.313 |
|
| 1991 |
Torrens F, Ortí E, Sánchez-Marín J. Pair potential calculation of molecular associations: a vectorized version Computer Physics Communications. 66: 341-362. DOI: 10.1016/0010-4655(91)90081-U |
0.349 |
|
| 1988 |
Torrens F, Sánchez-de-Merás A, Sánchez-Marín J. The use of “ab initio” net charges to improve Fraga's atom-atom pair potential for molecular association Journal of Molecular Structure-Theochem. 166: 135-140. DOI: 10.1016/0166-1280(88)80426-3 |
0.324 |
|
| 1987 |
Torrens F, Sánchez-Marín J, Ortí E, Nebot-Gil I. Incorporation of a dispersion energy term to Fraga's atom-atom pair intermolecular potential. Application to benzene, s-tetrazine, and their mixed dimers Journal of the Chemical Society-Perkin Transactions 1. 943-950. DOI: 10.1039/P29870000943 |
0.337 |
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