Protein language models are performant in structure-free virtual screening

• Main Authors: Lam, Hilbert Yuen In, Guan, Jia Sheng, Ong, Xing Er, Pincket, Robbe, Mu, Yuguang
• Other Authors: School of Biological Sciences
• Format: Article
• Language: English
• Published: 2024
• Subjects: Medicine, Health and Life Sciences; Virtual screening; Computer-aided drug design
• Online Access: https://hdl.handle.net/10356/181379
• Institution: Nanyang Technological University

Hitherto virtual screening (VS) has been typically performed using a structure-based drug design paradigm. Such methods typically require the use of molecular docking on high-resolution three-dimensional structures of a target protein-a computationally-intensive and time-consuming exercise. This wor...