Alexander Tropsha
Document Actions
Selected Peer-Reviewed Publications
Tropsha, A.*, Wang, X.S. QSAR Modeling of GPCR ligands: Methodologies and Examples of Applications. Proc., Schering Foundation Res. Symp. Ser., Berlin, 2007 (in press).
Zhang, S., Wei, L., Bastow, K., Zheng, W., Brossi, A., Lee, K.-H., Tropsha, A.* Application of validated QSAR models to database mining: discovery of novel tylophorine derivatives as potential anticancer agents. J. Comp. Aid. Molec. Des., 2007, 2007, 21, 97-112.
Oprea, T.,* Tropsha, A. Target, Chemical and Bioactivity Databases – Integration is Key. Drug Discov. Today, 2006, 3, 357-365.
Kozikowski AP, Roth B, Tropsha A. Why academic drug discovery makes sense. Science, 2006, 313(5791), 1235-36.
Zhang, S., Golbraikh, A., Oloff, S., Kohn, H., and Tropsha, A.* A Novel Automated Lazy Learning QSAR (ALL-QSAR) Approach: Method Development, Applications, and Virtual Screening of Chemical Databases using Validated ALL-QSAR Models. J. Chem. Info. Mod, 2006, 46, 1984-95.
Chen, X., Tropsha, A.* Calculation of the Relative Binding Affinity of Enzyme Inhibitors Using the Generalized Linear Response Method. J. Chem. Theory. Comput., 2006, 2, 1435-1443.
Votano JR,* Parham M, Hall LM, Hall LH, Kier LB, Oloff S, Tropsha A. QSAR modeling of human serum protein binding with several modeling techniques utilizing structure-information representation. J Med Chem., 2006, 49, 7169-81.
Ghoneim OM, Legere JA, Golbraikh A, Tropsha A, Booth RG.* Novel ligands for the human histamine H1 receptor: synthesis, pharmacology, and comparative molecular field analysis studies of 2-dimethylamino-5-(6)-phenyl-1,2,3,4-tetrahydronaphthalenes. Bioorg Med Chem., 2006, 14, 6640-58.
Tropsha, A. Predictive QSAR (Quantitative Structure Activity Relationships) Modeling. In: Comprehensive Medicinal Chemistry II, V. 4 (Computer-Aided Drug Design), J. Mason, Ed., Elsevier, 2006 (in press).
Tropsha, A. Variable Selection QSAR Modeling, Model Validation, and Virtual Screening. In: Ann. Rev. Comp. Chem., Chapter 4, Y. Martin, Ed. , Elsevier, 2006, Chapter 7, 113-126.
Bandyopadhyay, D., Huan, J., Wang, W., Snoeyink, J.,* Prins, J., and Tropsha, A.* Structure-based Function Inference Using Protein Family-Specific Fingerprints. Protein Sci., 2006, 15,1537-43.
Lima, P., Golbraikh, A., Oloff, S., Xiao, Y., Tropsha, A.* Combinatorial QSAR Modeling of P-Glycoprotein Substrates. J. Chem. Info. Model., 2006, 46, 1245-1254.
Zhang, S., Golbraikh, A., Tropsha, A.* The Development of Quantitative Structure-Binding Affinity Relationship (QSBR) Models Based on Novel Geometrical Chemical Descriptors of the Protein-Ligand Interfaces. J. Med. Chem., 2006, 49, 2713-24.
Oloff, S., Zhang, S., Sukumar, N., Breneman, C., and Tropsha, A.* Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI). J. Chem. Inf. Model., 2006, 46, 844-851.