Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields-MedSci.cn

Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields

Ding, Y; Xu, Y; Qian, C; Chen, JF; Zhu, J; Huang, HH; Shi, Y; Huang, J

Huang, J (corresponding author), Westlake Univ, Sch Life Sci, Key Lab Struct Biol Zhejiang Prov, 18 Shilongshan Rd, Hangzhou 310024, Zhejiang, Peoples R China.; Huang, J (corresponding author), Westlake Inst Adv Study, Inst Biol, 18 Shilongshan Rd, Hangzhou 310024, Zhejiang, Peoples R China.

Abstract

The water-octanol partition coefficient is an important physicochemical property for small molecule drug design. Here, we report our participation in ......

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Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields

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