Patel, Y., Gillet, V.J., Bravi, G. et al. (1 more author) (2002) A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP. Journal of Computer-Aided Molecular Design, 16 (8-9). 653 - 681.
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 extracted from the Protein Data Bank. Five different protein families were included Thrombin, Cyclin Dependent Kinase 2, Dihydrofolate Reductase, HIV Reverse Transcriptase and Thermolysin. Target pharmacophores were defined through visual analysis of the data sets. The pharmacophore models produced were evaluated qualitatively through visual inspection and according to their ability to generate the target pharmacophores. Our results show that GASP and Catalyst outperformed DISCO at reproducing the five target pharmacophores.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2002 Kluwer Academic Publishers. This is an author produced version of a paper subsequently published in Journal of Computer-Aided Molecular Design. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | Pharmacophore identification; Protein ligand interactions; Pharmacophoric features; Structural alignment; conformational flexibility; HIV-1 REVERSE-TRANSCRIPTASE; HUMAN DIHYDROFOLATE-REDUCTASE; DRUG-RESISTANCE MUTATIONS; HUMAN ALPHA-THROMBIN; CRYSTAL-STRUCTURES; ACTIVE-SITE; NONNUCLEOSIDE INHIBITOR; X-RAY; CRYSTALLOGRAPHIC ANALYSIS; CONFORMATIONAL-CHANGES |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 23 Apr 2014 08:36 |
Last Modified: | 23 Apr 2014 08:36 |
Published Version: | http://dx.doi.org/10.1023/A:1021954728347 |
Status: | Published |
Publisher: | Kluwer Academic Publishers |
Refereed: | Yes |
Identification Number: | 10.1023/A:1021954728347 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:78615 |