Thomas M, Boardman A, Garcia-Ortegon M, Yang H, de Graaf C, Bender A
Methods in Molecular Biology (MIMB, volume 2390) https://link.springer.com/protocol/10.1007/978-1-0716-1787-8_1
Abstract:
Artificial intelligence (AI) has undergone rapid development in recent years and has been successfully applied to real-world problems such as drug design. In this chapter, we review recent applications of AI to problems in drug design including virtual screening, computer-aided synthesis planning, and de novo molecule generation, with a focus on the limitations of the application of AI therein and opportunities for improvement. Furthermore, we discuss the broader challenges imposed by AI in translating theoretical practice to real-world drug design; including quantifying prediction uncertainty and explaining model behavior.