Lead Discovery Informatics Center

The scientific staff in LDI came from diverse career backgrounds and have extensive expertise in computational chemistry, chemical informatics, applied mathematics, and computer science. We collaborate with scientists from different fields by using chemically aware computation to design, execute, and analyze experiments. Examples of recent projects include: (a) performing an all-atom molecular dynamics simulation of a membrane protein immersed in water and a lipid bilayer to understand the consequence of mutations on protein function and binding to ligands; (b) using density functional theory to model molecular orbital occupancy and to predict chemical reactivity; (c) developing a flexible yet parsimonious closed-form equation to model two and three-dimensional drug response surfaces; (d) building a database containing approximately 7 million screening results from the St. Jude chemical library; (e) deploying a non-relational database that leverages within-memory computation to enable searching within seconds of over 1,000,000,000 available small molecules by substructure or chemical similarity; (f) using neural networks trained on molecular topology to discriminate between biologically active and inactive small molecules; and (g) developing a next generation compound library for drug discovery using chemical informatics approaches