Dear all, Our next online Industry Talk will be on Thursday 30 June 2022 at 2pm UK time. The speaker is John Liebeschuetz from Astex and the title is "Do proteins ever strain drug-like ligands?".
Details and the registration link can be found at www.ccpbiosim.ac.uk/astex2022<http://www.ccpbiosim.ac.uk/astex2022>. Abstract: It is usually accepted that minimising ligand strain is useful if one wishes to design potent ligand-efficient drugs. Yet there is not yet full consensus how much strain energy can be acceptably accommodated in a drug-like ligand. This talk will look at single-point and dynamics-based methods for calculating strain energies from protein-ligand complexes and discuss the considerable difficulties inherent in generating accurate values. An alternative approach will be presented whereby we compare torsional ligand geometries in highly resolved protein-ligand complexes, with similar substructures in the Cambridge Structural Database (1). This study led to the conclusion that we may need to reassess the commonly held idea of a single principle binding pose. 1. The Good, the Bad and the Twisted Revisited: An Analysis of ligand geometry in Highly Resolved protein-Ligand X-Ray Structures. J. W.Liebeschuetz, J. Med. Chem. 2021, 64, 11, 7533-7543 Best wishes, Sarah ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
