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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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| Yayımlandı: | J Cheminform |
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| Asıl Yazarlar: | , , |
| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
Springer International Publishing
2019
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| Konular: | |
| Online Erişim: | 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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