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ClassicalGSG: Prediction of logP Using Classical Molecular Force Fields and Geometric Scattering for Graphs
This work examines methods for predicting the partition coefficient (log P) for a dataset of small molecules. Here, we use atomic attributes such as radius and partial charge, which are typically used as force field parameters in classical molecular dynamics simulations. These atomic attributes are...
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| Publicado no: | J Comput Chem |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8062296/ https://ncbi.nlm.nih.gov/pubmed/33786857 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.26519 |
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