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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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Bibliografske podrobnosti
izdano v:J Cheminform
Main Authors: Chan, Lucian, Hutchison, Geoffrey R., Morris, Garrett M.
Format: Artigo
Jezik:Inglês
Izdano: Springer International Publishing 2019
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC6528340/
https://ncbi.nlm.nih.gov/pubmed/31115707
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-019-0354-7
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