Spaces of Shapes: Creating Moduli Spaces of Chemical Compounds for Drug Discovery
主 题: Spaces of Shapes: Creating Moduli Spaces of Chemical Compounds for Drug Discovery
报告人: Anthony Bak (Stanford University and Ayasdi Co. Ltd.)
时 间: 2014-06-24 14:00-15:00
地 点: Lecture Hall BICMR, PKU（主持人：姚远）
A basic problem in drug discovery is to search a large space of compounds to find those that have a high probability of curing disease. We show how to use topological descriptors, persistence diagrams formed with respect to both geometric and chemical properties of compounds, to organize the compounds into a metric space. In the particular case we'll discuss we localized known human cancer drugs within the space as well as separated out bio-activity by species. We reach state of the art classification accuracy while offering a "global view" of the compound space inaccessible before.