Is this meeting still proceeding? My link doesn't work. Cheers
Nigel --- Nigel W. Moriarty Building 33R0349, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : nwmoria...@lbl.gov Fax : 510-486-5909 Web : CCI.LBL.gov ORCID : orcid.org/0000-0001-8857-9464 On Fri, Jun 10, 2022 at 2:29 AM Sarah Fegan - STFC UKRI < 0000711df86179e2-dmarc-requ...@jiscmail.ac.uk> wrote: > 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. > > > *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 > ######################################################################## 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/
