1. Laboratory of Informatics and Data Mining (LIDM), Department of Computer and Information Science, Fordham University, 113 West 60th Street, New York, New York 10023, United States
2. Molecular Foundry, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, United States
3. Department of Chemistry, Haverford College, 370 Lancaster Avenue, Haverford, Pennsylvania 19041, United States
4. Netrias LLC, 3100 Clarendon Boulevard, Suite 200, Arlington, Virginia 22201, United States
5. Department of Chemistry, Fordham University, 441 East Fordham Road, The Bronx, New York 10458, United States