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Modifications of the scoring function in FlexX for virtual screening applications

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Virtual Screening: An Alternative or Complement to High Throughput Screening?

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Summary

A modification of the hydrogen bond score in the docking program FlexX is presented. Hydrogen bonds formed in inaccessible regions of protein cavities thereby gain larger weight than others formed at the protein surface. The modified scoring function is tested with thrombin as a target. Secondly, a recently published knowledge-based scoring function is compared to the FlexX scoring function in several database ranking experiments.

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  1. Pharmaceutical Research, F: Hoffmann — La Roche Ltd., CH-4070, Basel, Switzerland

    Martin Stahl

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  1. Martin Stahl
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Editors and Affiliations

  1. Institute of Pharmaceutical Chemistry, Philipps University of Marburg, Marbacher Weg 6, D-35032, Marburg, Germany

    Gerhard Klebe

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© 2000 Kluwer Academic Publishers

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Stahl, M. (2000). Modifications of the scoring function in FlexX for virtual screening applications. In: Klebe, G. (eds) Virtual Screening: An Alternative or Complement to High Throughput Screening?., vol 20. Springer, Dordrecht. https://doi.org/10.1007/0-306-46883-2_6

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  • DOI: https://doi.org/10.1007/0-306-46883-2_6

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-0-7923-6633-1

  • Online ISBN: 978-0-306-46883-4

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