MMsINC overview Help

MMsINC is a database of non-redundant, richly annotated, and biomedically relevant chemical structures.

A primary goal of MMsINC is to guarantee the highest quality and the uniqueness of each entry. MMsINC then adds value to these entries by including the analysis of crucial chemical properties such as ionization and tautomerization processes, and the in silico prediction of 24 important molecular properties in the biochemical profile of each structure. MMsINC is consequently a natural input for different chemoinformatics and virtual screening applications. In addition, MMsINC supports various types of queries, including substructure queries and the novel "molecular scissoring" query.

MMsINC is interfaced with other primary data collectors such as PubChem, Protein Data Bank (PDB), the Food and Drug Administration (FDA) database of approved drugs, and ZINC.

The current database contains about 4 million unique compounds. For all the molecules, we calculate 24 molecular properties useful for quantitative structure-activity relationship (QSAR), diversity analysis or combinatorial library design. All other descriptors summarized in the table below are calculated using the MOE tool "QSAR-Descriptor".

Descriptor Category	Descriptors
Physical	Molecular weight, Reactive groups, SlogP, LogS
Topological	Globularity, Sterimol/B1-4/L
Surface and Volume	ASA/+/-/H, Volume
Pharmacophoric	HB donor, HB acceptor, Acid and Basic groups, Chiral centers
Energetic	Potential Energy
Drug candidacy	Lipinski Drug-like, Oprea Lead-like

MMsINC Overview