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...

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Detalles Bibliográficos
Autores principales: Chan, Lucian, Hutchison, Geoffrey R., Morris, Garrett M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6528340/
https://www.ncbi.nlm.nih.gov/pubmed/31115707
http://dx.doi.org/10.1186/s13321-019-0354-7

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6528340/
https://www.ncbi.nlm.nih.gov/pubmed/31115707
http://dx.doi.org/10.1186/s13321-019-0354-7

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