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AI in Drug Discovery 2023 - A Highly Opinionated Literature Review (Part I)

Practical Cheminformatics

Review articles 2023 was a bit of a mixed bag for AI in drug discovery. In a brief section entitled “Predicting Protein-Small Molecule Complexes”, the authors mention their efforts to generate structures of bound non-covalent and covalent small molecule ligands. from the deposited model.

Drugs 143
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Obstacles and innovations of macrocyclic drug development

Drug Target Review

Traditionally, drug discovery has focused on small-molecule therapeutics, typically with a molecular weight of less than 500 Daltons. 2 Typically, small-molecule drugs target active sites buried inside proteins. What are macrocycles and why are they interesting for drug discovery?