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Keywords:

  • conformational search;
  • global minimum;
  • population-based incremental learning;
  • computational chemistry;
  • molecular mechanics

Abstract

A new population-based incremental learning algorithm for conformational searching of molecules is presented. This algorithm is particularly effective at determining, by relatively small number of energy minimizations, global energy minima of large flexible molecules. The algorithm is also able to find a large set of low energy conformations of more rigid small molecules. The performance of the algorithm is relation to other algorithm is examined via the test molecules: C18H38, C39H80, cycloheptadecane and a set of five drug-like molecules. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011