Hi All, The next Industry Talk will be "Hydrogen bond donor-acceptor asymmetries in drug design" given by Peter Kenny (retired) on 29 November 2023 at 2 pm UK time. Details and free registration link can be found at https://www.ccpbiosim.ac.uk/hydrogenbond2023.
Abstract: The presentation will highlight the importance of polarity in drug design and show how alkane/water logP measurements can be used to estimate polarity for individual HBAs and HBDs. In molecular structures of interest to drug designers, HBAs are typically more polar and more numerous than HBDs and these HBD-HBA 'asymmetries' are relevant when optimizing aqueous solubility and membrane permeability. The presence of an HBD in a molecular structure generally implies that an HBA is also present (but not vice versa) and this is relevant when optimizing interactions between targets and ligands. The presentation will conclude by considering the design implications of 'frustrated' hydration. Please feel free to share this with anyone who might be interested. 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/
