Volume 22, Issue 9

Search all Journal of Computer-Aided Molecular Design articles

September 2008

Special Issue on Rational Drug Design

Issue Editor:

Rami Reddy

9 articles in this issue

Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening
Jui-Hua Hsieh
Xiang S. Wang
Alexander Tropsha
OriginalPaper 13 March 2008 Pages: 593 - 609
Homology modeling of 5-lipoxygenase and hints for better inhibitor design
P. Aparoy
R. N. Reddy
P. Reddanna
OriginalPaper 30 January 2008 Pages: 611 - 619
Improving database enrichment through ensemble docking
Shashidhar Rao
Paul C. Sanschagrin
Ramy Farid
OriginalPaper 06 February 2008 Pages: 621 - 627
Simulation-based cheminformatic analysis of organelle-targeted molecules: lysosomotropic monobasic amines
Xinyuan Zhang
Nan Zheng
Gus R. Rosania
OriginalPaper Open access 13 March 2008 Pages: 629 - 645
Molecular modeling on pyruvate phosphate dikinase of Entamoeba histolytica and in silico virtual screening for novel inhibitors
Preyesh Stephen
Ramachandran Vijayan
R. N. K. Bamezai
OriginalPaper 21 August 2007 Pages: 647 - 660
Rational design of an enzyme mutant for anti-cocaine therapeutics
Fang Zheng
Chang-Guo Zhan
OriginalPaper 08 November 2007 Pages: 661 - 671
Protein–ligand docking with multiple flexible side chains
Yong Zhao
Michel F. Sanner
OriginalPaper 22 November 2007 Pages: 673 - 679
A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers
Roman J. Dorfman
Karl M. Smith
Robert D. Clark
OriginalPaper 06 December 2007 Pages: 681 - 691
An improved relaxed complex scheme for receptor flexibility in computer-aided drug design
Rommie E. Amaro
Riccardo Baron
J. Andrew McCammon
OriginalPaper Open access 15 January 2008 Pages: 693 - 705

Volume 22, Issue 9

Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening

Homology modeling of 5-lipoxygenase and hints for better inhibitor design

Improving database enrichment through ensemble docking

Simulation-based cheminformatic analysis of organelle-targeted molecules: lysosomotropic monobasic amines

Molecular modeling on pyruvate phosphate dikinase of Entamoeba histolytica and in silico virtual screening for novel inhibitors

Rational design of an enzyme mutant for anti-cocaine therapeutics

Protein–ligand docking with multiple flexible side chains

A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design

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