Real-World Applications and Experiences of AI/ML Deployment for Drug Discovery

Abstract

Figure 1. Secret sauce of excellence in molecular design at Evotec. Figure 2. How AI/ML techniques fit into the Design-Decide-Make-Test-Learn (D2MTL) cycle. absorption, distribution, metabolism, excretion, and toxicity artificial intelligence electronic lab notebook design-make-test-analyze computer-aided synthesis planning machine learning contract research organization virtual screening quantitative structure–activity relationship deep generative chemistry Bayesian optimization particle swarm optimization quantitative structure–property relationship random forest recurrent neural networks autoencoder graph neural networks transfer learning continuous and data-driven descriptors relative binding free energies fragment molecular orbital active learning multiparameter optimization molecular dynamics AlphaFold 2 AlphaFold 3 crystallography or cryogenic electron microscopy drug-induced liver injury high-performance computing bile salt export pump quantum mechanics This article references 76 other publications. This article has not yet been cited by other publications.