At our upcoming virtual Discovery Science meeting, we’ll hear from speakers on the theme: High-performance data meets high-performance computing. We’re increasingly seeing from the literature and our user community that combining quality data with computing power is changing drug discovery approaches. Here I want to share some examples of this theme.
CCDC was honored to sponsor and present at the first joint virtual meeting of the Southern California and Boston Area Groups for Informatics and Modeling (SAGIM and BAGIM) last Thursday, April 15th. Over 150 participants attended to discuss the value of information extracted from structural databases and the important metrics for database curation.
Here we summarise a recent paper in which CSD-CrossMiner was used to explore further alternate scaffolds of a synthesized library of drug-like compounds based on a little explored multicomponent reaction (MCR).
Here we highlight a paper which employed SMILES to mine the Cambridge Structural Database to identify hydrate-anhydrate pairs. Part of our series highlighting examples of CCDC tools in action by scientists around the world.