Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n‐octanol–water partition coefficient (logP) for druglike molecules using MM‐PBSA method
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DOI: 10.1002/jcc.27086
Abstract: The logarithm of n‐octanol–water partition coefficient (logP) is frequently used as an indicator of lipophilicity in drug discovery, which has substantial impacts on the absorption, distribution, metabolism, excretion, and toxicity of a drug candidate. Considering… read more here.
Keywords: water; energy; free energy; coefficient ... See more keywords
JPlogP: an improved logP predictor trained using predicted data
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DOI: 10.1186/s13321-018-0316-5
Abstract: The partition coefficient between octanol and water (logP) has been an important descriptor in QSAR predictions for many years and therefore the prediction of logP has been examined countless times. One of the best performing… read more here.
Keywords: improved logp; logp; model; predictor trained ... See more keywords