Rosetta Macromolecular Modeling Software Suite
Rosetta provides a comprehensive platform for biomolecular modeling of proteins, nucleic acids, and small organic molecules and is a staple in the field of computational structural biology. The Brown Lab @ Vanderbilt contributes to projects within Rosetta focused on small molecule drug design and integration with quantum chemistry toolkits.
The BioChemical Library (BCL)
The BCL is an application-based cheminformatics toolkit written in C++ that integrates traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity/property relationship (QSAR/QSPR) modeling. It contains customizable tools for the design, processing, and analysis of small molecules for computer-aided drug discovery. The Brown Lab @ Vanderbilt contributes to projects within the BCL focused on ligand-based virtual high-throughput screening in ultra-large chemical spaces.