Modifications of the scoring function in FlexX for virtual screening applications

Abstract

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 comparedto the FlexX scoring function in several database ranking experiments.

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Stahl, M. Modifications of the scoring function in FlexX for virtual screening applications. Perspectives in Drug Discovery and Design 20, 83–98 (2000). https://doi.org/10.1023/A:1008724921888

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  • docking
  • hydrogen bonds
  • scoring
  • virtual screening