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A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP

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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.

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Author notes

  1. Yogendra Patel

    Present address: Evotec OAI, 151 Milton Park, Abingdon, Oxon, OX14 4SD, UK

Authors and Affiliations

  1. Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield, S10 2TN, United Kingdom

    Yogendra Patel & Valerie J. Gillet

  2. Evotec OAI, 151 Milton Park, Abingdon, Oxon, OX14 4SD, UK

    Gianpaolo Bravi & Andrew R. Leach

Authors
  1. Yogendra Patel
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  2. Valerie J. Gillet
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Correspondence to Valerie J. Gillet.

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Patel, Y., Gillet, V.J., Bravi, G. et al. A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP. J Comput Aided Mol Des 16, 653–681 (2002). https://doi.org/10.1023/A:1021954728347

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