MF-SuP-pKa: Multi-fidelity modeling with subgraph pooling mechanism for pKa prediction

Wu, JL; Wan, Y; Wu, ZX; Zhang, SY; Cao, DS; Hsieh, CY; Hou, TJ

Hsieh, CY; Hou, TJ (通讯作者),Zhejiang Univ, Innovat Inst Artificial Intelligence Med, Coll Pharmaceut Sci, Hangzhou 310058, Peoples R China.;Cao, DS (通讯作者),Cent South Univ, Xiangya Sch Pharmaceut Sci, Changsha 410004, Peoples R China.

ACTA PHARMACEUTICA SINICA B, 2023; 13 (6): 2572

Abstract

Acid-base dissociation constant (pKa) is a key physicochemical parameter in chemical sci-ence, especially in organic synthesis and drug discovery. Cur......

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