High-content screening across varied cells, conditions, and chemical libraries has emerged as a key method for identifying novel compounds capable of systematically perturbing a biological network to induce a phenotype. The molecular targets (proteins, receptors, etc.) through which these compounds act to achieve their phenotype(s) are typically unknown. I am currently developing a chemoinformatic approach using aspects of image processing, machine learning, and SEA to identify the targets of novel compounds via their phenotypic signature.
Predicted Biological Activity of Purchasable Chemical Space.
J Chem Inf Model. 2018 Jan 22. Irwin JJ, Gaskins G, Sterling T, Mysinger MM, Keiser MJ.
Evolutionarily Conserved Roles for Blood-Brain Barrier Xenobiotic Transporters in Endogenous Steroid Partitioning and Behavior.
Cell Rep. 2017 Oct 31. Hindle SJ, Munji RN, Dolghih E, Gaskins G, Orng S, Ishimoto H, Soung A, DeSalvo M, Kitamoto T, Keiser MJ, Jacobson MP, Daneman R, Bainton RJ.