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Multiple-Start Monte Carlo Docking of Flexible Ligands

  • Trevor N. Hart
  • Randy J. Read

Abstract

The docking problem has received a great deal of attention over the last few years, with the appearance of a number of automated docking methods. These methods can be divided into two classes: shape-based methods, which use a simplified representation of the molecular surfaces as a means to guide docking, and energy-based methods, which search for good dockings based on favorable interaction energy. Each type of approach has its advantages and disadvantages. We give a detailed presentation of our method, which is essentially a combination of shape-based and energybased approaches, and uses the method of simulated annealing to optimize dockings. We also present a recent study that examines a new approach to the problem of dealing with flexible ligands.

Keywords

Simulated Annealing Binding Mode Docking Method Docking Procedure Flexible Ligand 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Birkhäuser Boston 1994

Authors and Affiliations

  • Trevor N. Hart
  • Randy J. Read

There are no affiliations available

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