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Diversity and coverage of structural sublibraries selected using the SAGE and SCA algorithms.
Reynolds CH, Tropsha A, Pfahler LB, Druker R, Chakravorty S, Ethiraj G, Zheng W. Reynolds CH, et al. Among authors: tropsha a. J Chem Inf Comput Sci. 2001 Nov-Dec;41(6):1470-7. doi: 10.1021/ci010041u. J Chem Inf Comput Sci. 2001. PMID: 11749571
We compare the performance of two stochastic sampling algorithms, Simulating Annealing Guided Evaluation (SAGE; Zheng, W.; Cho, S. J.; Waller, C. L.; Tropsha, A. J. Chem. Inf. Comput. Sci. 1999, 39, 738-746.) and Stochastic Cluster Analysis (SCA; Reynolds, C. ...Tes …
We compare the performance of two stochastic sampling algorithms, Simulating Annealing Guided Evaluation (SAGE; Zheng, W.; Cho, S. J.; Walle …
Combinatorial QSAR of ambergris fragrance compounds.
Kovatcheva A, Golbraikh A, Oloff S, Xiao YD, Zheng W, Wolschann P, Buchbauer G, Tropsha A. Kovatcheva A, et al. Among authors: tropsha a. J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):582-95. doi: 10.1021/ci034203t. J Chem Inf Comput Sci. 2004. PMID: 15032539
A combinatorial quantitative structure-activity relationships (Combi-QSAR) approach has been developed and applied to a data set of 98 ambergris fragrance compounds with complex stereochemistry. ...Seven different descriptor collections were generated with commercia …
A combinatorial quantitative structure-activity relationships (Combi-QSAR) approach has been developed and applied to a data s …
277 results