This Industry Talk will be online. Register here (free, but required to get the Zoom link)

Speaker: Peter Kenny (retired)

Title: Hydrogen Bond Donor-Acceptor Asymmetries in Drug Design

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.

References

Kenny (2022) Hydrogen-bond donors in drug design. J Med Chem 65:14261–14275 DOI

Borges et al (2017) The influence of hydrogen bonding on partition coefficients. JCAMD 31:163–181 DOI