Molecule structure in front of laptop

Molecular Design and Cheminformatics

Applying diverse computational and cheminformatics approaches to facilitate molecular design

Our team employs diverse computational- and cheminformatics-based approaches to facilitate drug discovery. We utilize both structure (target) and ligand-based design that relies on configuration sampling, virtual screening, and simulation. These techniques employ molecular and quantum mechanics (QM and QM/MM) to discover new leads and scaffolds for medicinal chemistry studies.

Parallelized computational chemistry and informatics (multivariate statistics and artificial intelligence) facilitates the analysis of integrated high-throughput and computational screening data to augment both hit discovery and SAR by catalog.  We use our high-throughput docking/free energy scoring system to evaluate hundreds of thousands of compounds every week, allowing us to identify the best compounds for pharmacological assays.

Engage Our Team

Learn more about our approaches to experimental high-throughput screening, structure-based design, and other services.