Cheminformatics seminars

Organic multicomponent crystals can alter material properties without changing the covalent structures of their constituent molecules. René de Gelder examines how these crystals can be classified and how chirality affects the resulting classes and subclasses. Thousands of structures in resources such as the Cambridge Structural Database provide the basis for a network-science analysis of structural diversity. The approach seeks principles governing multicomponent crystal formation, ways to predict new combinations, and a map of the transition between cocrystals and salts.

This webinar uses research on Chagas disease to explain how predicted protein structures can support drug discovery when experimental structures are unavailable. In the example study, AlphaFold models of Trypanosoma cruzi proteins supported a virtual screen of roughly 30,000 compounds; subsequent experiments identified antiparasitic activity in two approved drugs. The session introduces AlphaFold confidence measures and ways to obtain models, then follows a screening workflow through binding-pocket prediction, chemical-library selection, docking, and interpretation of results. It discusses difficulties encountered when docking against predicted structures and considerations for adapting the workflow to other targets. The material is intended for doctoral students, early-career researchers, and other drug-discovery professionals.