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...
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 |
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Format: | Article |
Language: | English |
Published: |
BMC
2023-09-01
|
Series: | Journal of Cheminformatics |
Subjects: | |
Online Access: | https://doi.org/10.1186/s13321-023-00754-4 |
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