Data-driven discovery of cardiolipin-selective small molecules by computational active learning
Bernadette Mohr, Kirill Shmilovich, Isabel Kleinwächter, Dirk Schneider, Andrew L. Ferguson, Tristan Bereau
Abstract
-nonyl acridine orange. Our accumulated simulation data enables us to derive interpretable design rules linking coarse-grained structure to cardiolipin selectivity. The findings are corroborated by fluorescence anisotropy measurements of two compounds conforming to our defined design rules. Our findings highlight the potential of coarse-grained representations and multiscale modelling for materials discovery and design.
Topics & Concepts
CardiolipinDrug discoveryComputer scienceSmall moleculeChemistryCombinatorial chemistryComputational biologyData scienceBiologyBiochemistryMembranePhospholipidATP Synthase and ATPases ResearchComputational Drug Discovery MethodsProtein Structure and Dynamics