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Prediction of Membrane Permeation of Drug Molecules by Combining an Implicit Membrane Model with Machine Learning
Lipid membrane permeation of drug molecules was investigated with Heterogeneous Dielectric Generalized Born (HDGB) based models using solubility-diffusion theory and machine learning. Free energy profiles were obtained for neutral molecules by the standard HDGB and Dynamic HDGB (DHDGB) to account fo...
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| Publicado no: | J Chem Inf Model |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6433486/ https://ncbi.nlm.nih.gov/pubmed/30540459 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00648 |
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