Thursday 16 June 2022 – Thursday 16 June 2022

 

Since its founding in 2002, Cresset has grown progressively and has now become a global company, with staff of more than 80 and a stellar customer base across multiple industries. All of this is testament to the groundwork laid by Andy in his time with Wellcome, SmithKline Beecham, University of Cambridge, Peptide Therapeutics and then Cresset.

Exploring Intermolecular Interactions in Structural Databases

Jason Cole, Senior Research Fellow at CCDC

Time: 16:15 - 16:45 BST

Andy Vinter was a huge advocate for the Cambridge Structural Database. In particular he was interested in how the CSD could inform on intermolecular interactions. Molecular recognition is driven by strong interactions between chemical entities. Since the original identification of the hydrogen bonds, there have been many attempts to characterize and understand interactions and indeed many have been given specific names (for example, halogen bonds, chalcogen bonds, pnictogen bonds). Some have proposed making use of such interactions in molecular design for protein-ligand binding. In this presentation, we will present an overview of how the CSD and the PDB have been used to inform chemists regarding interactions for medicinal chemistry design using data-driven methods both from a visualisation perspective and from an ‘importance’ perspective.