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pymlp - Google Code
code.google.com
Posted by JALumley to surface Protein on Mon Apr 07 2008 at 16:26 UTC | info | related
 
Ligand efficiency: a useful metric for lead selection.
Andrew L Hopkins, Colin R Groom, and Alexander Alex
Drug discovery today 9 (10), 430-1 (15 May 2004)
info:pmid/15109945 | info:doi/10.1016/S1359-6446(04)03069-7
Posted by JALumley and 1 other to ligand efficiency affinity on Wed Mar 05 2008 at 15:54 UTC | info | related
 
Reproducing the conformations of protein-bound ligands: a critical evaluation of several popular conformational searching tools.
J Boström
Journal of computer-aided molecular design 15 (12), 1137-52 (Dec 2001)
info:pmid/12160095
Posted by JALumley to conformation on Wed Mar 05 2008 at 15:44 UTC | info | related
 
Conformational analysis of drug-like molecules bound to proteins: an extensive study of ligand reorganization upon binding.
Emanuele Perola and Paul S Charifson
Journal of medicinal chemistry 47 (10), 2499-2510 (06 May 2004)
info:pmid/15115393 | info:doi/10.1021/jm030563w
Posted by JALumley and 1 other to conformation drugs on Wed Mar 05 2008 at 15:42 UTC | info | related
 
Can we separate active from inactive conformations?
David J Diller and Kenneth M Merz Jr
Journal of computer-aided molecular design 16 (2), 105-12 (Feb 2002)
info:pmid/12188020
"on average active conformations less compact than random" assess ROG
Posted by JALumley to conformation on Wed Mar 05 2008 at 15:34 UTC | info | related
 
Benchmarking sets for molecular docking.
Niu Huang, Brian K Shoichet, and John J Irwin
Journal of medicinal chemistry 49 (23), 6789-6801 (16 Nov 2006)
info:pmid/17154509 | info:doi/10.1021/jm0608356
OE used validation set + basis for DUD?
Posted by JALumley to scoring docking on Wed Mar 05 2008 at 15:31 UTC | info | related
 
Functional group contributions to drug-receptor interactions.
P R Andrews, D J Craik, and J L Martin
Journal of medicinal chemistry 27 (12), 1648-57 (Dec 1984)
info:pmid/6094812
Posted by JALumley to interaction analysis affinity properties on Wed Mar 05 2008 at 15:29 UTC | info | related
 
Change correlations in structure-activity studies using multiple regression analysis.
J G Topliss and R J Costello
Journal of medicinal chemistry 15 (10), 1066-8 (Oct 1972)
info:pmid/5069775
Posted by JALumley to QSAR on Wed Mar 05 2008 at 15:28 UTC | info | related
 
Chance factors in studies of quantitative structure-activity relationships.
J G Topliss and R P Edwards
Journal of medicinal chemistry 22 (10), 1238-44 (Oct 1979)
info:pmid/513071
Posted by JALumley to QSAR on Wed Mar 05 2008 at 15:27 UTC | info | related
 
Amino Acid Index Database
AAindex amino acid index database progress report 2008
Shuichi Kawashima et al.
Nucleic acids research 36 (Database issue), D202-5 (Jan 2008)
info:pmid/17998252 | info:doi/10.1093/nar/gkm998
http://www.genome.jp/aaindex/
Posted by JALumley to aminio acids QSAR on Wed Mar 05 2008 at 15:22 UTC | info | related

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