LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP

LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP

Abstract Lipophilicity is a fundamental physical property that significantly affects various aspects of drug behavior, including solubility, permeability, metabolism, distribution, protein binding, and toxicity. Accurate prediction of lipophilicity, measured by the logD7.4 value (the distribution co...

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Bibliographic Details
Main Authors: Yitian Wang, Jiacheng Xiong, Fu Xiao, Wei Zhang, Kaiyang Cheng, Jingxin Rao, Buying Niu, Xiaochu Tong, Ning Qu, Runze Zhang, Dingyan Wang, Kaixian Chen, Xutong Li, Mingyue Zheng
Format: Article
Language:English
Published: BMC 2023-09-01
Series:Journal of Cheminformatics
Subjects:
logD7.4
Lipid solubility
Graph neural network
Molecular property prediction
Online Access:https://doi.org/10.1186/s13321-023-00754-4

Internet

https://doi.org/10.1186/s13321-023-00754-4

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