Conformational searching using a population‐based incremental learning algorithm
Copyright policy )Conformational searching using a population‐based incremental learning algorithm
AbstractA 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
- University of Queensland Australia
- University of Queensland Australia
- University of Queensland Australia
- Protagonist Therapeutics (Australia) Australia
- James Cook University Australia
Global minimum, Models, Molecular, Conformational search, Computational chemistry, Coverage, Population-based incremental learning, Molecular Conformation, Space, Cycloheptadecane, 1600 Chemistry, MM2, Pharmaceutical Preparations, Alkanes, Molecular mechanics, Force-field, 2605 Computational Mathematics, Cycloalkanes, Simulation, Algorithms
Global minimum, Models, Molecular, Conformational search, Computational chemistry, Coverage, Population-based incremental learning, Molecular Conformation, Space, Cycloheptadecane, 1600 Chemistry, MM2, Pharmaceutical Preparations, Alkanes, Molecular mechanics, Force-field, 2605 Computational Mathematics, Cycloalkanes, Simulation, Algorithms
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