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2008 International Conference on Biocomputation, Bioinformatics, and Biomedical Technologies
MMsINC?: A New Public Large-Scale Chemoinformatics Database System
June 29-July 05
ISBN: 978-0-7695-3191-5
MMsINC is a free web-oriented database of commercially available compounds for virtual screening and chemoinformatic applications. MMsINC contains over 4 million non-redundant chemical compounds in 3D format. The whole database was studied in term of uniqueness, diversity, frameworks, chemical reactivity, drug-like and lead-like properties. This study shows that there are more than 175.000 frameworks in our database. There are 3.89 millions (98%) of drug-like molecules among which more than 3.61 millions (91%) are lead-like. Moreover, 3.45 million (87%) are considered chemically stable compounds. The druglikeness and leadlikeness are estimated using Lipinski and Oprea cut-off values. The compounds are stored in a PostgreSQL database and the code to manage this database is in Java. Moreover, MMsINC is nicely integrated with PubChem and PDB databases facilitating the cross exchange of ligand information. In consequence, we have a free and easily updatable system for chemical databases management and screening sets generation. MMsINC is accessible at the following web address: http://mms.dsfarm.unipd.it/MMsINC/.
Index Terms:
Chemoinformatics, chemical databases, molecular descriptors, fingerprints, virtual screening
Citation:
M. Fanton, M. Floris, G. Frau, M. Sturlese, J. Masciocchi, P. Palla, F. Cedrati, P. Rodriguez-Tom?, S. Moro, "MMsINC?: A New Public Large-Scale Chemoinformatics Database System," biotechno, pp.64-69, 2008 International Conference on Biocomputation, Bioinformatics, and Biomedical Technologies, 2008
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