Evaluating the use of graph neural networks and transfer learning for oral bioavailability prediction

• Main Authors: Ng, Sherwin S. S., Lu, Yunpeng
• Other Authors: School of Chemistry, Chemical Engineering and Biotechnology
• Format: Article
• Language: English
• Published: 2023
• Subjects: Engineering::Bioengineering; Drug Discovery; Graph Neural Networks
• Online Access: https://hdl.handle.net/10356/171453
• Institution: Nanyang Technological University

Oral bioavailability is a pharmacokinetic property that plays an important role in drug discovery. Recently developed computational models involve the use of molecular descriptors, fingerprints, and conventional machine-learning models. However, determining the type of molecular descriptors requires...