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.