Work

Molecular partition coefficient from machine learning with polarization and entropy embedded atom-centered symmetry functions

Year: 2022

Type: article

Abstract: Efficient prediction of the partition coefficient (log P ) between polar and non-polar phases could shorten the cycle of drug and materials design.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d2cp02648a

Authors: Qiang Zhu, Qingqing Jia, Ziteng Liu, Yang Ge, Xu Gu, Ziyi Cui, Mengting Fan, Jing Ma

Institution: Nanjing University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Drug Discovery

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

Open Access status: green

Funders: National Natural Science Foundation of China, Zhejiang University, Nanjing University, National Key Research and Development Program of China

Awards: G2080926476, G5565261094, 分子在不同介质中溶解性质的理论研究, G6923155253, G8717962163

OpenAlex ID: W4295881609

FWCI: 0.931

Cites: 41

Cited by: 13

Related to: 10