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Electrostatic-field and surface-shape similarity for virtual screening and pose prediction
We introduce a new method for rapid computation of 3D molecular similarity that combines electrostatic field comparison with comparison of molecular surface-shape and directional hydrogen-bonding preferences (called “eSim”). Rather than employing heuristic “colors” or user-defined molecular feature...
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| Publicado no: | J Comput Aided Mol Des |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer International Publishing
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6856045/ https://ncbi.nlm.nih.gov/pubmed/31650386 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-019-00236-6 |
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