Bayesian optimization for conformer generation

Bayesian optimization for conformer generation

Abstract Generating low-energy molecular conformers is a key task for many areas of computational chemistry, molecular modeling and cheminformatics. Most current conformer generation methods primarily focus on generating geometrically diverse conformers rather than finding the most probable or energ...

Full description

Bibliographic Details
Main Authors: Lucian Chan, Geoffrey R. Hutchison, Garrett M. Morris
Format: Article
Language:English
Published: BMC 2019-05-01
Series:Journal of Cheminformatics
Subjects:
Bayesian optimization
Gaussian processes
Conformer generation
Rotatable bond
Torsion angle
Conformational space
Online Access:http://link.springer.com/article/10.1186/s13321-019-0354-7

Internet

http://link.springer.com/article/10.1186/s13321-019-0354-7

Similar Items