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Allostery Illuminated: Harnessing AI and Machine Learning for Drug Discovery
Maria-Jesus Blanco1, Melissa J Buskes1, Rajiv G Govindaraj1
1Atavistik Bio, 101 Cambridgepark Drive, Cambridge, Massachusetts 02140, United States.
None:
In the past several years there has been rapid adoption of artificial intelligence (AI) and machine learning (ML) tools for drug discovery. In this Microperspective, we comment on recent AI/ML applications to the discovery of allosteric modulators, focusing on breakthroughs with AlphaFold, structure-based drug discovery (SBDD), and medicinal chemistry applications. We discuss how these technologies are facilitating drug discovery and the remaining challenges to identify allosteric binding sites and ligands.
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