Bayesian optimization for conformer generation
نویسندگان
چکیده
منابع مشابه
PubChem3D: Conformer generation
BACKGROUND PubChem, an open archive for the biological activities of small molecules, provides search and analysis tools to assist users in locating desired information. Many of these tools focus on the notion of chemical structure similarity at some level. PubChem3D enables similarity of chemical structure 3-D conformers to augment the existing similarity of 2-D chemical structure graphs. It i...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2019
ISSN: 1758-2946
DOI: 10.1186/s13321-019-0354-7