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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...
Gardado en:
| Publicado en: | J Cheminform |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Springer International Publishing
2019
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| Assuntos: | |
| Acceso en liña: | 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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