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Alexander Tropsha
Researcher at University of North Carolina at Chapel Hill
Publications - 306
Citations - 26956
Alexander Tropsha is an academic researcher from University of North Carolina at Chapel Hill. The author has contributed to research in topics: Quantitative structure–activity relationship & Virtual screening. The author has an hindex of 71, co-authored 288 publications receiving 22898 citations. Previous affiliations of Alexander Tropsha include Kazan Federal University.
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Journal ArticleDOI
CATMoS: Collaborative Acute Toxicity Modeling Suite.
Kamel Mansouri,Agnes L. Karmaus,Jeremy M. Fitzpatrick,Grace Patlewicz,Prachi Pradeep,Prachi Pradeep,Domenico Alberga,Nathalie Alépée,Timothy E. H. Allen,D Allen,Vinicius M. Alves,Vinicius M. Alves,Carolina Horta Andrade,Tyler R. Auernhammer,Davide Ballabio,Shannon M. Bell,Emilio Benfenati,Sudin Bhattacharya,Joyce V. Bastos,Stephen Boyd,James B. Brown,Stephen J. Capuzzi,Yaroslav Chushak,Heather L. Ciallella,Alex M. Clark,Viviana Consonni,Pankaj R. Daga,Sean Ekins,Sherif Farag,Maxim V. Fedorov,Denis Fourches,Domenico Gadaleta,Feng Gao,Jeffery M. Gearhart,Garett Goh,Jonathan M. Goodman,Francesca Grisoni,Christopher M. Grulke,Thomas Hartung,Matthew J. Hirn,Pavel Karpov,Alexandru Korotcov,Giovanna J. Lavado,Michael S. Lawless,Xinhao Li,Thomas Luechtefeld,F. Lunghini,Giuseppe Felice Mangiatordi,Gilles Marcou,Dan Marsh,Todd M. Martin,Andrea Mauri,Eugene N. Muratov,Eugene N. Muratov,Glenn J. Myatt,Dac-Trung Nguyen,Orazio Nicolotti,Paritosh Pande,Amanda K. Parks,Tyler Peryea,Ahsan Habib Polash,Robert Rallo,Alessandra Roncaglioni,Craig Rowlands,Patricia Ruiz,Daniel P. Russo,Ahmed Sayed,Risa Sayre,Risa Sayre,Timothy Sheils,Charles Siegel,Arthur C. Silva,Anton Simeonov,Sergey Sosnin,Noel Southall,Judy Strickland,Yun Tang,Brian J. Teppen,Igor V. Tetko,Dennis G. Thomas,Valery Tkachenko,R Todeschini,Cosimo Toma,Ignacio J. Tripodi,Daniela Trisciuzzi,Alexander Tropsha,Alexandre Varnek,Kristijan Vukovic,Zhongyu Wang,Liguo Wang,Katrina M. Waters,Andrew J. Wedlake,Sanjeeva J. Wijeyesakere,Daniel M. Wilson,Zijun Xiao,Hongbin Yang,Gergely Zahoranszky-Kohalmi,Alexey V. Zakharov,Fagen F. Zhang,Zhen Zhang,Tongan Zhao,Hao Zhu,Kimberley M. Zorn,Warren Casey,Nicole Kleinstreuer +104 more
TL;DR: In this paper, the authors proposed a method to assess tens of thousands of chemical substances that need to be assessed for their potential toxicity, which serves as the basis for regulatory testing.
Journal ArticleDOI
Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening
TL;DR: These studies suggest that validated QSAR models could complement structure based docking and scoring approaches in identifying promising hits by virtual screening of molecular libraries and question as to whether true binders and decoys could be distinguished based only on their structural chemical descriptors.
Journal ArticleDOI
Chemocentric Informatics Approach to Drug Discovery: Identification and Experimental Validation of Selective Estrogen Receptor Modulators as Ligands of 5-Hydroxytryptamine-6 Receptors and as Potential Cognition Enhancers
TL;DR: A chemocentric informatics methodology for drug discovery integrating independent approaches to mining biomolecular databases is devised and can be used broadly to identify novel drug-target-disease associations.
Book ChapterDOI
Predictive QSAR modeling: Methods and applications in drug discovery and chemical risk assessment
Journal ArticleDOI
The use of pseudo-equilibrium constant affords improved QSAR models of human plasma protein binding.
TL;DR: The pseudo binding constant (lnKa) is more appropriate for characterizing PPB binding than conventional %PPB and can be applied as reliable tools in early drug development and in chemical risk assessment.