| Year |
Citation |
Score |
| 2019 |
Zhen Z, Potta T, Christensen MD, Narayanan E, Kanagal K, Breneman CM, Rege K. Accelerated Materials Discovery Using Chemical Informatics Investigation of Polymer Physicochemical Properties and Transgene Expression Efficacy. Acs Biomaterials Science & Engineering. 5: 654-669. PMID 33405829 DOI: 10.1021/Acsbiomaterials.8B00963 |
0.414 |
|
| 2019 |
Shoulder JM, Ashenafi EL, Breneman CM, Nyman MC. Substituted naphthalene reaction rates with peroxy-acid treatment: prediction of reactivity using PEST. Sar and Qsar in Environmental Research. 30: 229-245. PMID 30895805 DOI: 10.1080/1062936X.2019.1579755 |
0.33 |
|
| 2018 |
Ratcliff T, Kaufold B, Breneman C. Generation of electron density derived TAE (Transferable Atom Equivalent) descriptors for Materials QSPR (Quantitative Structure Property Relationship) modeling for metal containing systems. Frontiers in Chemistry. 6. DOI: 10.3389/Conf.Fchem.2018.01.00044 |
0.348 |
|
| 2017 |
Bell M, Krentz T, Keith Nelson J, Schadler L, Wu K, Breneman C, Zhao S, Hillborg H, Benicewicz B. Investigation of dielectric breakdown in silica-epoxy nanocomposites using designed interfaces. Journal of Colloid and Interface Science. 495: 130-139. PMID 28193511 DOI: 10.1016/J.Jcis.2017.02.001 |
0.352 |
|
| 2017 |
Huang Y, Zhao H, Wang Y, Ratcliff T, Breneman C, Brinson LC, Chen W, Schadler LS. Predicting the breakdown strength and lifetime of nanocomposites using a multi-scale modeling approach Journal of Applied Physics. 122: 065101. DOI: 10.1063/1.4997720 |
0.404 |
|
| 2016 |
Zhen Z, Potta T, Lanzillo NA, Rege K, Breneman CM. Development of a Web-enabled SVR-based Machine Learning Platform and Its Application on Modeling Transgene Expression Activity of Aminoglycoside-derived Polycations. Combinatorial Chemistry & High Throughput Screening. PMID 28031013 DOI: 10.2174/1386207319666161228124214 |
0.395 |
|
| 2016 |
Lanzillo NA, Breneman CM. Band gap engineering in polymers through chemical doping and applied mechanical strain. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 325502. PMID 27324304 DOI: 10.1088/0953-8984/28/32/325502 |
0.313 |
|
| 2016 |
Kennicutt AR, Morkowchuk L, Krein M, Breneman CM, Kilduff JE. A quantitative structure–activity relationship to predict efficacy of granular activated carbon adsorption to control emerging contaminants Sar and Qsar in Environmental Research. 27: 653-676. DOI: 10.1080/1062936X.2016.1216465 |
0.7 |
|
| 2016 |
Lanzillo NA, Breneman CM. Predicting single-molecule conductance through machine learning Journal of Applied Physics. 120: 134902. DOI: 10.1063/1.4964414 |
0.387 |
|
| 2016 |
Huang Y, Wu K, Bell M, Oakes A, Ratcliff T, Lanzillo NA, Breneman C, Benicewicz BC, Schadler LS. The effects of nanoparticles and organic additives with controlled dispersion on dielectric properties of polymers: Charge trapping and impact excitation Journal of Applied Physics. 120. DOI: 10.1063/1.4959771 |
0.331 |
|
| 2016 |
Wu K, Sukumar N, Lanzillo NA, Wang C, “Rampi” Ramprasad R, Ma R, Baldwin AF, Sotzing G, Breneman C. Prediction of polymer properties using infinite chain descriptors (ICD) and machine learning: Toward optimized dielectric polymeric materials Journal of Polymer Science, Part B: Polymer Physics. 54: 2082-2091. DOI: 10.1002/Polb.24117 |
0.442 |
|
| 2015 |
Miryala B, Zhen Z, Potta T, Breneman CM, Rege K. Parallel Synthesis and Quantitative Structure-Activity Relationship (QSAR) Modeling of Aminoglycoside-Derived Lipopolymers for Transgene Expression Acs Biomaterial Science and Engineering. 1: 656-668. DOI: 10.1021/Acsbiomaterials.5B00045 |
0.375 |
|
| 2014 |
Potta T, Zhen Z, Grandhi TS, Christensen MD, Ramos J, Breneman CM, Rege K. Discovery of antibiotics-derived polymers for gene delivery using combinatorial synthesis and cheminformatics modeling. Biomaterials. 35: 1977-88. PMID 24331709 DOI: 10.1016/J.Biomaterials.2013.10.069 |
0.386 |
|
| 2014 |
Wang CC, Pilania G, Boggs SA, Kumar S, Breneman C, Ramprasad R. Computational strategies for polymer dielectrics design Polymer (United Kingdom). 55: 979-988. DOI: 10.1016/J.Polymer.2013.12.069 |
0.378 |
|
| 2013 |
Breneman CM, Brinson LC, Schadler LS, Natarajan B, Krein M, Wu K, Morkowchuk L, Li Y, Deng H, Xu H. Stalking the Materials Genome: A Data-Driven Approach to the Virtual Design of Nanostructured Polymers. Advanced Functional Materials. 23: 5746-5752. PMID 27524957 DOI: 10.1002/Adfm.201301744 |
0.705 |
|
| 2013 |
Huang TW, Zaretzki J, Bergeron C, Bennett KP, Breneman CM. DR-predictor: incorporating flexible docking with specialized electronic reactivity and machine learning techniques to predict CYP-mediated sites of metabolism. Journal of Chemical Information and Modeling. 53: 3352-66. PMID 24261543 DOI: 10.1021/Ci4004688 |
0.625 |
|
| 2013 |
Shoulder JM, Alderman NS, Breneman CM, Nyman MC. Polycyclic aromatic hydrocarbon reaction rates with peroxy-acid treatment: prediction of reactivity using local ionization potential. Sar and Qsar in Environmental Research. 24: 611-24. PMID 23734862 DOI: 10.1080/1062936X.2013.772918 |
0.334 |
|
| 2013 |
Pilania G, Wang CC, Wu K, Sukumar N, Breneman C, Sotzing G, Ramprasad R. New Group IV chemical motifs for improved dielectric permittivity of polyethylene. Journal of Chemical Information and Modeling. 53: 879-86. PMID 23521565 DOI: 10.1021/Ci400033H |
0.384 |
|
| 2013 |
Zaretzki J, Bergeron C, Huang TW, Rydberg P, Swamidass SJ, Breneman CM. RS-WebPredictor: a server for predicting CYP-mediated sites of metabolism on drug-like molecules. Bioinformatics (Oxford, England). 29: 497-8. PMID 23242264 DOI: 10.1093/bioinformatics/bts705 |
0.532 |
|
| 2013 |
Wu K, Natarajan B, Morkowchuk L, Krein M, Breneman CM. From Drug Discovery QSAR to Predictive Materials QSPR: The Evolution of Descriptors, Methods, and Models Informatics For Materials Science and Engineering: Data-Driven Discovery For Accelerated Experimentation and Application. 385-422. DOI: 10.1016/B978-0-12-394399-6.00016-3 |
0.654 |
|
| 2013 |
Breneman CM, Brinson LC, Schadler LS, Natarajan B, Krein M, Wu K, Morkowchuk L, Li Y, Deng H, Xu H. Stalking the materials genome: A data-driven approach to the virtual design of nanostructured polymers Advanced Functional Materials. 23: 5746-5752. DOI: 10.1002/adfm.201301744 |
0.631 |
|
| 2012 |
Lavine BK, White C, Mirjankar N, Sundling CM, Breneman CM. Odor-structure relationship studies of tetralin and indan musks. Chemical Senses. 37: 723-36. PMID 22824250 DOI: 10.1093/Chemse/Bjs058 |
0.665 |
|
| 2012 |
Zaretzki J, Rydberg P, Bergeron C, Bennett KP, Olsen L, Breneman CM. RS-Predictor models augmented with SMARTCyp reactivities: robust metabolic regioselectivity predictions for nine CYP isozymes. Journal of Chemical Information and Modeling. 52: 1637-59. PMID 22524152 DOI: 10.1021/Ci300009Z |
0.342 |
|
| 2012 |
Bergeron C, Moore G, Zaretzki J, Breneman CM, Bennett KP. Fast bundle algorithm for multiple-instance learning. Ieee Transactions On Pattern Analysis and Machine Intelligence. 34: 1068-79. PMID 21987558 DOI: 10.1109/Tpami.2011.194 |
0.336 |
|
| 2012 |
Krein MP, Natarajan B, Schadler LS, Brinson LC, Deng H, Gai D, Li Y, Breneman CM. Development of materials informatics tools and infrastructure to enable high throughput materials design Materials Research Society Symposium Proceedings. 1425: 1-6. DOI: 10.1557/Opl.2012.57 |
0.705 |
|
| 2012 |
Sukumar N, Krein M, Luo Q, Breneman C. MQSPR modeling in materials informatics: A way to shorten design cycles? Journal of Materials Science. 47: 7703-7715. DOI: 10.1007/S10853-012-6639-0 |
0.711 |
|
| 2012 |
Krein M, Huang TW, Morkowchuk L, Agrafiotis DK, Breneman CM. Developing Best Practices for Descriptor-based Property Prediction: Appropriate Matching of Datasets, Descriptors, Methods, and Expectations Statistical Modelling of Molecular Descriptors in Qsar/Qspr. 2: 33-64. DOI: 10.1002/9783527645121.ch2 |
0.734 |
|
| 2011 |
Bergeron C, Krein M, Moore G, Breneman CM, Bennett KP. Modeling Choices for Virtual Screening Hit Identification. Molecular Informatics. 30: 765-77. PMID 27467409 DOI: 10.1002/Minf.201100092 |
0.672 |
|
| 2011 |
Bergeron C, Moore G, Krein M, Breneman CM, Bennett KP. Exploiting domain knowledge for improved quantitative high-throughput screening curve fitting. Journal of Chemical Information and Modeling. 51: 2808-20. PMID 21999408 DOI: 10.1021/Ci200210D |
0.645 |
|
| 2011 |
McLellan MR, Ryan MD, Breneman CM. Rank order entropy: why one metric is not enough. Journal of Chemical Information and Modeling. 51: 2302-19. PMID 21875058 DOI: 10.1021/Ci200170K |
0.751 |
|
| 2011 |
Zaretzki J, Bergeron C, Rydberg P, Huang TW, Bennett KP, Breneman CM. RS-predictor: a new tool for predicting sites of cytochrome P450-mediated metabolism applied to CYP 3A4. Journal of Chemical Information and Modeling. 51: 1667-89. PMID 21528931 DOI: 10.1021/Ci2000488 |
0.612 |
|
| 2011 |
Sukumar N, Das S, Krein M, Godawat R, Vitol I, Garde S, Bennett KP, Breneman CM. Molecular Descriptors for Biological Systems Computational Approaches in Cheminformatics and Bioinformatics. 107-143. DOI: 10.1002/9781118131411.ch5 |
0.593 |
|
| 2011 |
Natarajan B, Deng H, Gai D, Krein M, Breneman CM, Brinson LC, Schadler LS. Study of the effect of interface enthalpy on nanocomposite viscoelasticity Conference Proceedings of the Society For Experimental Mechanics Series. 3: 7-10. |
0.666 |
|
| 2010 |
Das S, Krein MP, Breneman CM. PESDserv: a server for high-throughput comparison of protein binding site surfaces. Bioinformatics (Oxford, England). 26: 1913-4. PMID 20538727 DOI: 10.1093/Bioinformatics/Btq288 |
0.705 |
|
| 2010 |
Das S, Krein MP, Breneman CM. Binding affinity prediction with property-encoded shape distribution signatures. Journal of Chemical Information and Modeling. 50: 298-308. PMID 20095526 DOI: 10.1021/Ci9004139 |
0.748 |
|
| 2010 |
Rydberg P, Gloriam DE, Zaretzki J, Breneman C, Olsen L. SMARTCyp: A 2D method for prediction of cytochrome P450-mediated drug metabolism Acs Medicinal Chemistry Letters. 1: 96-100. DOI: 10.1021/Ml100016X |
0.341 |
|
| 2009 |
Morrison CJ, Breneman CM, Moore JA, Cramer SM. Evaluation of chemically selective displacer analogues for protein purification. Analytical Chemistry. 81: 6186-94. PMID 20337395 DOI: 10.1021/Ac900710F |
0.32 |
|
| 2009 |
Das S, Kokardekar A, Breneman CM. Rapid comparison of protein binding site surfaces with property encoded shape distributions. Journal of Chemical Information and Modeling. 49: 2863-72. PMID 19919089 DOI: 10.1021/Ci900317X |
0.516 |
|
| 2008 |
Sukumar N, Krein M, Breneman CM. Bioinformatics and cheminformatics: where do the twain meet? Current Opinion in Drug Discovery & Development. 11: 311-9. PMID 18428084 |
0.62 |
|
| 2007 |
Yang T, Breneman CM, Cramer SM. Investigation of multi-modal high-salt binding ion-exchange chromatography using quantitative structure-property relationship modeling. Journal of Chromatography. A. 1175: 96-105. PMID 17991474 DOI: 10.1016/J.Chroma.2007.10.037 |
0.38 |
|
| 2007 |
Chen J, Luo Q, Breneman CM, Cramer SM. Classification of protein adsorption and recovery at low salt conditions in hydrophobic interaction chromatographic systems. Journal of Chromatography. A. 1139: 236-46. PMID 17126350 DOI: 10.1016/J.Chroma.2006.11.026 |
0.317 |
|
| 2007 |
Chen J, Yang T, Luo Q, Breneman CM, Cramer SM. Investigation of protein retention in hydrophobic interaction chromatographic (HIC) systems using the preferential interaction theory and quantitative structure property relationship models Reactive and Functional Polymers. 67: 1561-1569. DOI: 10.1016/J.Reactfunctpolym.2007.07.029 |
0.373 |
|
| 2006 |
Oloff S, Zhang S, Sukumar N, Breneman C, Tropsha A. Chemometric analysis of ligand receptor complementarity: identifying Complementary Ligands Based on Receptor Information (CoLiBRI). Journal of Chemical Information and Modeling. 46: 844-51. PMID 16563016 DOI: 10.1021/Ci050065R |
0.337 |
|
| 2006 |
Ladiwala A, Xia F, Luo Q, Breneman CM, Cramer SM. Investigation of protein retention and selectivity in HIC systems using quantitative structure retention relationship models. Biotechnology and Bioengineering. 93: 836-50. PMID 16276531 DOI: 10.1002/Bit.20771 |
0.414 |
|
| 2005 |
Rege K, Ladiwala A, Hu S, Breneman CM, Dordick JS, Cramer SM. Investigation of DNA-binding properties of an aminoglycoside-polyamine library using quantitative structure-activity relationship (QSAR) models. Journal of Chemical Information and Modeling. 45: 1854-63. PMID 16309293 DOI: 10.1021/Ci050082G |
0.32 |
|
| 2004 |
Lavine BK, Davidson CE, Breneman C, Kaat W. Genetic algorithms for classification of olfactory stimulants. Methods in Molecular Biology (Clifton, N.J.). 275: 399-426. PMID 15141123 DOI: 10.1385/1-59259-802-1:399 |
0.304 |
|
| 2004 |
Rege K, Ladiwala A, Tugcu N, Breneman CM, Cramer SM. Parallel screening of selective and high-affinity displacers for proteins in ion-exchange systems. Journal of Chromatography. A. 1033: 19-28. PMID 15072287 DOI: 10.1016/J.Chroma.2003.12.071 |
0.353 |
|
| 2004 |
Deng W, Breneman C, Embrechts MJ. Predicting protein-ligand binding affinities using novel geometrical descriptors and machine-learning methods. Journal of Chemical Information and Computer Sciences. 44: 699-703. PMID 15032552 DOI: 10.1021/Ci034246+ |
0.375 |
|
| 2004 |
Song M, Breneman CM, Sukumar N. Three-dimensional quantitative structure-activity relationship analyses of piperidine-based CCR5 receptor antagonists. Bioorganic & Medicinal Chemistry. 12: 489-99. PMID 14723967 DOI: 10.1016/J.Bmc.2003.10.019 |
0.598 |
|
| 2003 |
Lavine BK, Davidson CE, Breneman C, Katt W, Sundling CM. Electronic van der Waals surface property descriptors and genetic algorithms for developing structure-activity correlations in olfactory databases. Journal of Chemical Information and Computer Sciences. 43: 1890-905. PMID 14632438 DOI: 10.1021/Ci030016J |
0.708 |
|
| 2003 |
Tugcu N, Ladiwala A, Breneman CM, Cramer SM. Identification of chemically selective displacers using parallel batch screening experiments and quantitative structure efficacy relationship models. Analytical Chemistry. 75: 5806-16. PMID 14588021 DOI: 10.1021/Ac0341564 |
0.392 |
|
| 2003 |
Tugcu N, Song M, Breneman CM, Sukumar N, Bennett KP, Cramer SM. Prediction of the effect of mobile-phase salt type on protein retention and selectivity in anion exchange systems. Analytical Chemistry. 75: 3563-72. PMID 14570211 DOI: 10.1021/Ac0263519 |
0.629 |
|
| 2003 |
Breneman CM, Sundling CM, Sukumar N, Shen L, Katt WP, Embrechts MJ. New developments in PEST shape/property hybrid descriptors. Journal of Computer-Aided Molecular Design. 17: 231-40. PMID 13677489 DOI: 10.1023/A:1025334310107 |
0.753 |
|
| 2003 |
Zagorevskii D, Song M, Breneman C, Yuan Y, Fuchs T, Gates KS, Greenlief CM. A mass spectrometry study of tirapazamine and its metabolites. insights into the mechanism of metabolic transformations and the characterization of reaction intermediates. Journal of the American Society For Mass Spectrometry. 14: 881-92. PMID 12892912 DOI: 10.1016/S1044-0305(03)00334-9 |
0.535 |
|
| 2003 |
Whitehead CE, Breneman CM, Sukumar N, Ryan MD. Transferable atom equivalent multicentered multipole expansion method. Journal of Computational Chemistry. 24: 512-29. PMID 12594794 DOI: 10.1002/Jcc.10240 |
0.334 |
|
| 2002 |
Song M, Breneman CM, Bi J, Sukumar N, Bennett KP, Cramer S, Tugcu N. Prediction of protein retention times in anion-exchange chromatography systems using support vector regression. Journal of Chemical Information and Computer Sciences. 42: 1347-57. PMID 12444731 DOI: 10.1021/Ci025580T |
0.662 |
|
| 2002 |
Mazza CB, Rege K, Breneman CM, Sukumar N, Dordick JS, Cramer SM. High-throughput screening and quantitative structure-efficacy relationship models of potential displacer molecules for ion-exchange systems. Biotechnology and Bioengineering. 80: 60-72. PMID 12209787 DOI: 10.1002/Bit.10343 |
0.409 |
|
| 2002 |
Mazza CB, Whitehead CE, Breneman CM, Cramer SM. Predictive quantitative structure retention relationship models for ion-exchange chromatography Chromatographia. 56: 147-152. DOI: 10.1007/Bf02493203 |
0.413 |
|
| 2000 |
Kewley RH, Embrechts MJ, Breneman C. Data strip mining for the virtual design of pharmaceuticals with neural networks. Ieee Transactions On Neural Networks / a Publication of the Ieee Neural Networks Council. 11: 668-79. PMID 18249794 DOI: 10.1109/72.846738 |
0.347 |
|
| 1997 |
Breneman CM, Rhem M. QSPR analysis of HPLC column capacity factors for a set of high-energy materials using electronic van der waals surface property descriptors computed by transferable atom equivalent method Journal of Computational Chemistry. 18: 182-197. DOI: 10.1002/(Sici)1096-987X(19970130)18:2<182::Aid-Jcc4>3.0.Co;2-R |
0.399 |
|
| 1995 |
Breneman CM, Thompson TR, Rhem M, Dung M. Electron density modeling of large systems using the transferable atom equivalent method Computers and Chemistry. 19. DOI: 10.1016/0097-8485(94)00052-G |
0.376 |
|
| 1991 |
Wiberg KB, Hadad CM, Breneman CM, Laidig KE, Murcko MA, Lepage TJ. The response of electrons to structural changes. Science (New York, N.Y.). 252: 1266-72. PMID 17842952 DOI: 10.1126/Science.252.5010.1266 |
0.314 |
|
| 1990 |
Breneman CM, Wiberg KB. Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis Journal of Computational Chemistry. 11: 361-373. DOI: 10.1002/Jcc.540110311 |
0.302 |
|
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