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A simple representation of three-dimensional molecular structure
Statistical and machine learning approaches predict drug-to-target relationships from 2D small-molecule topology patterns. One might expect 3D information to improve these calculations. Here we apply the logic of the Extended Connectivity FingerPrint (ECFP) to develop a rapid, alignment-invariant 3D...
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| Publicado no: | J Med Chem |
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| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6075869/ https://ncbi.nlm.nih.gov/pubmed/28731335 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jmedchem.7b00696 |
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