A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP
Open Access
- 1 January 2002
- journal article
- research article
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 16 (8/9), 653-681
- https://doi.org/10.1023/a:1021954728347
Abstract
Three commercially available pharmacophore generation programs, Catalyst/HipHop, DISCO and GASP, were compared on their ability to generate known pharmacophores deduced from protein-ligand complexes...Keywords
This publication has 34 references indexed in Scilit:
- Prevention of Chemotherapy-Induced Alopecia in Rats by CDK InhibitorsScience, 2001
- Binding of the Second Generation Non-nucleoside Inhibitor S-1153 to HIV-1 Reverse Transcriptase Involves Extensive Main Chain Hydrogen BondingJournal of Biological Chemistry, 2000
- Structures of Tyr188Leu mutant and wild-type HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor HBY 097: inhibitor flexibility is a useful design feature for reducing drug resistance 1 1Edited by J. KarnJournal of Molecular Biology, 1998
- Structure-Based Design and Synthesis of Lipophilic 2,4-Diamino-6-Substituted Quinazolines and Their Evaluation as Inhibitors of Dihydrofolate Reductases and Potential Antitumor AgentsJournal of Medicinal Chemistry, 1998
- X-ray and spectrophotometric studies of the binding of proflavin to the S1 specificity pocket of human α-thrombinFEBS Letters, 1998
- Identification of Common Functional Configurations Among MoleculesJournal of Chemical Information and Computer Sciences, 1996
- Complexes of HIV-1 Reverse Transcriptase with Inhibitors of the HEPT Series Reveal Conformational Changes Relevant to the Design of Potent Non-Nucleoside InhibitorsJournal of Medicinal Chemistry, 1996
- A genetic algorithm for flexible molecular overlay and pharmacophore elucidationJournal of Computer-Aided Molecular Design, 1995
- High resolution structures of HIV-1 RT from four RT–inhibitor complexesNature Structural & Molecular Biology, 1995
- Crystal structures of recombinant human dihydrofolate reductase complexed with folate and 5-deazafolateBiochemistry, 1990