Computational discovery of small bioactive molecules with molecular docking
John Irwin is Adjunct Associate Professor of Pharmaceutical Chemistry at the University of California San Francisco. For the past decade he has been working on computational ligand discovery, first at Northwestern University Medical School and since 2003 at UCSF. He creates and curates software tools and databases for ligand discovery including:
* ZINC, a free database of commercially available compounds for virtual screening
* DOCK Blaster, a free target based virtual screening web service
* DUD, a dataset for benchmarking target-based virtual screening methods and
* SEA, the Similarity Ensemble Approach for predicting biological targets for molecules.