Research

The Chemoinformatics group use a distributed and parallelized computing environment for many of our modeling and data analysis procedures. The team is working on innovative computational‐driven approaches and technologies that are relatively broadly targeted at the analysis and modeling at life science data with the goal towards developing small molecule chemical probes and human therapeutics.

BioAssay Ontology: Knowledge-based description of chemical biology assays and screening results

LIFE: LINCS Information FramEwork

Protein-Drug Interactions: Protein family- and proteome-wide characterization of drug binding interactions for polypharmacology

Chemical Space: Property-based and functional characterization of chemical space

Modeling of Chemical Transformations: Knowledge-based description and simulation of synthetically accessible chemistry space

Collaboration Infrastructure: Sharing and exchanging chemoinformatics data