Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm

  title={Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm},
  author={Mikko J. Vainio and Mark S. Johnson},
  journal={Journal of chemical information and modeling},
  volume={47 6},
The task of generating a nonredundant set of low-energy conformations for small molecules is of fundamental importance for many molecular modeling and drug-design methodologies. Several approaches to conformer generation have been published. Exhaustive searches suffer from the exponential growth of the search space with increasing degrees of conformational freedom (number of rotatable bonds). Stochastic algorithms do not suffer as much from the exponential increase of search space and provide a… CONTINUE READING


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