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

• Main Authors: Jialu Wu (Author), Yue Wan (Author), Zhenxing Wu (Author), Shengyu Zhang (Author), Dongsheng Cao (Author), Chang-Yu Hsieh (Author), Tingjun Hou (Author)
• Formato: Libro
• Publicado: Elsevier, 2023-06-01T00:00:00Z.
• Subjects: article
• Acceso en liña: Connect to this object online.

Acid-base dissociation constant (pKa) is a key physicochemical parameter in chemical science, especially in organic synthesis and drug discovery. Current methodologies for pKa prediction still suffer from limited applicability domain and lack of chemical insight. Here we present MF-SuP-pKa (multi-fi...