Thanks all for the notification it's not on. I guess I'll start my day an hour earlier or just watch the sunrise.
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 Thu, Jun 30, 2022 at 6:10 AM Nigel Moriarty <nwmoria...@lbl.gov> wrote: > 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/
