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Development and validation of a genetic algorithm for flexible docking.
Jones G, Willett P, Glen RC, Leach AR, Taylor R. Jones G, et al. J Mol Biol. 1997 Apr 4;267(3):727-48. doi: 10.1006/jmbi.1996.0897. J Mol Biol. 1997. PMID: 9126849
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP.
Patel Y, Gillet VJ, Bravi G, Leach AR. Patel Y, et al. J Comput Aided Mol Des. 2002 Aug-Sep;16(8-9):653-81. doi: 10.1023/a:1021954728347. J Comput Aided Mol Des. 2002. PMID: 12602956
Synergy between combinatorial chemistry and de novo design.
Leach AR, Bryce RA, Robinson AJ. Leach AR, et al. J Mol Graph Model. 2000 Aug-Oct;18(4-5):358-67, 526. doi: 10.1016/s1093-3263(00)00062-0. J Mol Graph Model. 2000. PMID: 11143555
Ligand solvation in molecular docking.
Shoichet BK, Leach AR, Kuntz ID. Shoichet BK, et al. Proteins. 1999 Jan 1;34(1):4-16. doi: 10.1002/(sici)1097-0134(19990101)34:1<4::aid-prot2>3.0.co;2-6. Proteins. 1999. PMID: 10336382
Ligand docking to proteins with discrete side-chain flexibility.
Leach AR. Leach AR. J Mol Biol. 1994 Jan 7;235(1):345-56. doi: 10.1016/s0022-2836(05)80038-5. J Mol Biol. 1994. PMID: 8289255
Current methods for site-directed structure generation.
Lewis RA, Leach AR. Lewis RA, et al. J Comput Aided Mol Des. 1994 Aug;8(4):467-75. doi: 10.1007/BF00125381. J Comput Aided Mol Des. 1994. PMID: 7815098 Review.
Automated molecular design: a new fragment-joining algorithm.
Leach AR, Kilvington SR. Leach AR, et al. J Comput Aided Mol Des. 1994 Jun;8(3):283-98. doi: 10.1007/BF00126746. J Comput Aided Mol Des. 1994. PMID: 7964928
These linking structures can subsequently be 'braced' using a ring-joining algorithm [Leach, A.R. and Lewis, R.A., J. Comput. ...
These linking structures can subsequently be 'braced' using a ring-joining algorithm [Leach, A.R. and Lewis, R.A., J. Comput. ...
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