How many groups took part in the first challenge of the 7th CSP Blind Test? What kind of experimental work goes on behind the scenes? Read on for answers, and an interesting Q&A with a team from Catalent, a contract research organisation (CRO) that has contributed to ensuring we have high-quality experimental data for this test of crystal structure prediction (CSP) methods.
This year the CCDC and the Protein Data Bank (PDB) are hosting a day-long symposium at the American Chemical Society’s (ACS) Fall 2021 meeting. The conference theme is “the resiliency of chemistry,” and our symposium focuses on understanding enzyme function in 3D.
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.