Bayesian optimization for conformer generation

Journal of Cheminformatics

Lucian Chan¹  Garrett M. Morris¹  Geoffrey R. Hutchison² 

[1]0000 0004 1936 8948, grid.4991.5, Department of Statistics, University of Oxford, 24-29 St Giles’, OX1 3LB, Oxford, UK

[2]0000 0004 1936 9000, grid.21925.3d, Department of Chemistry and Chemical Engineering, University of Pittsburgh, 219 Parkman Avenue, 15260, Pittsburgh, PA, USA

关键词: Bayesian optimization;    Gaussian processes;    Conformer generation;    Rotatable bond;    Torsion angle;    Conformational space;    Molecular energetics;   

DOI  :  10.1186/s13321-019-0354-7

来源: publisher

【 授权许可】

CC BY