Speaker
Arghya Dutta
(Max Planck Institute for Polymer Research)
Description
Passive drug–membrane permeability of a drug molecule quantifies its capacity to cross cell membranes on the
way of reaching its target. In this contribution, I will present results from our work where we used sure-independence screening and sparsifying operator (SISSO) to find equations for the permeability coefficient that combine both hydrophobicity and acidity of the drugs. The predicted equations provide more accurate values of permeability, on average, than the existing models for a diverse and exhaustive class of small drug molecules. Analysis of the inhomogeneous solubility-diffusion model in several asymptotic acidity regimes further leads to a rationalization of the equations.
Primary author
Arghya Dutta
(Max Planck Institute for Polymer Research)
Co-authors
Dr
Jilles Vreeken
(CISPA Helmholtz Center for Information Security, Saarbrücken, Germany)
Dr
Luca M. Ghiringhelli
(NOMAD Laboratory, Fritz Haber Institute of the Max Planck Society, Berlin, Germany)
Dr
Tristan Bereau
(Van ’t Hoff Institute for Molecular Sciences and Informatics Institute, University of Amsterdam, Amsterdam 1098 XH, The Netherlands)
