Bayesian optimization for conformer generation

Bayesian optimization for conformer generation

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 energetically...

书目详细资料
Main Authors:	Chan, L, Hutchison, G, Morris, GM
格式:	Journal article
语言:	English
出版:	SpringerOpen 2019

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