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15844372196
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Laboratory of Molecular Graphics and Theoretical Modeling, College of Pharmacy, University of Texas at Austin: Austin, TX 78712
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DiverseSolutions User's Manual, Version 1.2.1; Laboratory of Molecular Graphics and Theoretical Modeling, College of Pharmacy, University of Texas at Austin: Austin, TX 78712.
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DiverseSolutions User's Manual, Version 1.2.1
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0003476930
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Kubinyi, H., Martin, Y., Folkers, G., Eds.; Kluwer Academic: Dordrecht, Netherlands
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Pearlman, R. S.; Smith, K. M. In 3D-QSAR and Drug Design: Recent Advances; Kubinyi, H., Martin, Y., Folkers, G., Eds.; Kluwer Academic: Dordrecht, Netherlands, 1997; pp 339-353.
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Pearlman, R.S.1
Smith, K.M.2
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personal communication.
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Pearlman, R. S., personal communication. The chemistry space was based on the examination of databases of 100 000-250 000 structures of druglike molecules. The BCUT metrics that formed the chemistry space definition were calculated using DiverseSelector (version 1.0.3) and included the following specific metrics: bcut_gastchrg_burden_0.01_R_H.bmf, bcut_gastchrg_burden_0.01_R_L.bmf, bcut_haccept_burden_l 0.00_R_H.bmf, bcut_hdonor_burden_0.10_R_H.bmf, bcut_tabpolar_burden_0.01_R_H.bmf, and bcut_tabpolar_burden_1.00_R_L.bmf.
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Pearlman, R.S.1
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Description of several chemical structure file formats used by computer programs developed at molecular design limited
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Dalby, A.; Nourse, J. G.; Hounshell, D.; Gushurst, A. K. I.; Grier, D. L.; Leland, B. A.; Lauffer, J. Description of Several Chemical Structure File Formats Used by Computer Programs Developed at Molecular Design Limited. J. Chem. Inf. Comput. Sci. 1992, 32, 244-255.
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Lauffer, J.7
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Neighborhood behavior: A useful concept for validation of "Molecular Diversity" descriptors
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Patterson, D. E.; Cramer, R. D.; Ferguson, A. M.; Clark, R. D.; Weinberger, L. E. Neighborhood Behavior: A Useful Concept for Validation of "Molecular Diversity" Descriptors. J. Med. Chem. 1996, 39, 3049-3059.
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Patterson, D.E.1
Cramer, R.D.2
Ferguson, A.M.3
Clark, R.D.4
Weinberger, L.E.5
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Rapid quantification of molecular diversity for selective database
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Turner, D. B.; Tyrrell, S. M.; Willette, P. Rapid Quantification of Molecular Diversity for Selective Database. J. Chem. Inf. Comput. Sci. 1997, 37, 18-22.
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Turner, D.B.1
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Predicting ligand binding to proteins by affinity fingerprinting
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Kauvar, L. M.; Higgins, D. L.; Villar, H. O.; Sportsman, J. R.; Engqvist-Goldstein, A. E.; Bukar, R. Predicting ligand binding to proteins by affinity fingerprinting. Chem. Biol. 1995, 2, 107-118.
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Kauvar, L.M.1
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Engqvist-Goldstein, A.E.5
Bukar, R.6
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Bacterial two component signaling as a therapeutic target in drug design: Inhibition of NRII by Diphenolic-Methanes
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Princeton, NJ
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Domagala, J.; Alessi, D.; Gracheck, S.; Huang, L.; Huband, M.; Johnson, G.; Olsen, E.; Shapiro, M.; Singh, R.; Somg, Y.; Van Bogelen, R.; Vo, D.; Wold, S. Bacterial two component signaling as a therapeutic target in drug design: Inhibition of NRII by Diphenolic-Methanes. Presented at the second International Antibacterial Discovery Summit, 1997; Princeton, NJ.
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Domagala, J.1
Alessi, D.2
Gracheck, S.3
Huang, L.4
Huband, M.5
Johnson, G.6
Olsen, E.7
Shapiro, M.8
Singh, R.9
Somg, Y.10
Van Bogelen, R.11
Vo, D.12
Wold, S.13
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