We develop open-source tools for computer-aided drug discovery (CADD), focusing on molecular docking, dynamics, cheminformatics, and machine learning. Our research helps identify small-molecule ligands, study protein function, and accelerate therapeutic discovery.
Our tools are free to use and built for reproducibility, education, and extensibility. We welcome contributions and scientific collaborations.
Adds hydrogen atoms to molecular representations as specified by pH
AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted ligands on demand and so is not limited to a virtual library of pre-enumerated compounds. AutoGrow4 is a useful tool for generating entirely novel drug-like molecules and for optimizing preexisting ligands.
