Scaffold-Induced Molecular Subgraphs (SIMSG): Effective Graph Sampling Methods for High-Throughput Computational Drug Discovery

At SC20’s Computational Approaches for Cancer Workshop, Argonne and University of Chicago researchers will present a paper detailing a novel approach that can be used to efficiently navigate vast chemical libraries for promising drug candidates. By using a graph-based structure of the chemical space instead of a static library of compounds, their study demonstrates an enhanced sampling technique for ultra-high-throughput docking studies.