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Conformer Generation for Structure-Based Drug Design: How Many and How Good?
[Image: see text] Conformer generation, the assignment of realistic 3D coordinates to a small molecule, is fundamental to structure-based drug design. Conformational ensembles are required for rigid-body matching algorithms, such as shape-based or pharmacophore approaches, and even methods that trea...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10647020/ https://www.ncbi.nlm.nih.gov/pubmed/37903507 http://dx.doi.org/10.1021/acs.jcim.3c01245 |