Baidu
map

A self-attention based message passing neural network for predicting molecular lipophilicity and aqueous solubility

Tang, BW; Kramer, ST; Fang, MJ; Qiu, YK; Wu, Z; Xu, D

Wu, Z (corresponding author), Xiamen Univ, Sch Pharmaceut Sci, Fujian Prov Key Lab Innovat Drug Target Res, Xiamen 361000, Peoples R China.; Xu, D (corresponding author), Univ Missouri, Informat Inst, Dept Elect Engn & Comp Sci, Columbia, MO 65211 USA.; Xu, D (corresponding author), Univ Missouri, Christopher S Bond Life Sci Ctr, Columbia, MO 65211 USA.

JOURNAL OF CHEMINFORMATICS, 2020; 12 (1):

Abstract

Efficient and accurate prediction of molecular properties, such as lipophilicity and solubility, is highly desirable for rational compound design in c......

Full Text Link


Baidu
map
Baidu
map
Baidu
map