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      Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

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      Journal of Molecular Biology
      Elsevier BV

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          Abstract

          Understanding the principles whereby macromolecular biological receptors can recognise small molecule substrates or inhibitors is the subject of a major effort. This is of paramount importance in rational drug design where the receptor structure is known (the "docking" problem). Current theoretical approaches utilise models of the steric and electrostatic interaction of bound ligands and recently conformational flexibility has been incorporated. We report results based on software using a genetic algorithm that uses an evolutionary strategy in exploring the full conformational flexibility of the ligand with partial flexibility of the protein, and which satisfies the fundamental requirement that the ligand must displace loosely bound water on binding. Results are reported on five test systems showing excellent agreement with experimental data. The design of the algorithm offers insight into the molecular recognition mechanism.

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          Author and article information

          Journal
          Journal of Molecular Biology
          Journal of Molecular Biology
          Elsevier BV
          00222836
          January 1995
          January 1995
          : 245
          : 1
          : 43-53
          Article
          10.1016/S0022-2836(95)80037-9
          7823319
          76fa13ab-b792-4063-a3ab-9a954e7a4679
          © 1995

          https://www.elsevier.com/tdm/userlicense/1.0/

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