WOrld of Molecular BioAcTivity

WOMBAT 2013.1 contains 336,998 entries (270,918 unique SMILES), representing 1,966 unique targets.

WOMBAT 2013.1 contains series captured from 15,320 papers published in medicinal chemistry journals between 1975 and 2012.

WOMBAT 2013.1 includes incidental coverage for the following journals: Biochem. Pharmacol., Chem. Pharm. Bull., Chembiochem, ChemMedChem, Chem. Res. Toxicol., J. Amer. Chem. Soc., J. Health Sci., Nat. Chem. Biol., Proc. Natl. Acad. Sci. USA and Quant. Struct.-Act. Relat.

Data points

Biological targets: 867,570
ADMET: 38,606
In vivo measurements: 79,650

Biological activities in WOMBAT 2013.1 are ranked by target in the Table below.

References: 19,624

 Note: WOMBAT 2013.1 was released on February 1, 2013. ^(a) number of structures active at least once/target, % of total entries WOMBAT 2013.1 includes calculated LogP (octanol/water partition coefficients) values from ClogP, courtesy of Al Leo and the BioByte Corporation, and LogP and LogS (the intrinsic aqueous solubility), courtesy of Igor Tetko and his ALOGPS program. Other descriptors include ring and non-terminal flexible bond count, the Lipinski "rule of five" parameters, and polar/non-polar surface areas. Approximately 91% of the targets have SwissProt IDs. The remaining 9% could not be classified according to SwissProt (e.g., "muscarinic receptor" assay values). All papers indexed in WOMBAT 2013.1 are identified using PubMedID, as well as the digital object identifier system and have a direct link to the URL providing the original paper in PDF format [except ScienceDirect links which are "userid" dependent]. WOMBAT targets can be mapped automatically, as described by a group from Novartis Institutes for BioMedical Research.

WOMBAT, indexed by Sunset Molecular Discovery LLC, is updated twice a year - in mid-September and mid-February. Each update provides approximately 10000+ new entries, with their associated biological activities. WOMBAT and WOMBAT-PK are marketed by Sunset Molecular Discovery.

Click here to download WOMBAT samples.

Additional information about WOMBAT is available [1-3].

Disclaimer: WOMBAT is sold "as is", only on a non-exclusive basis, in ASCII (RDF) format (compatible with MDL/SYMYX). Upgrades, post-processing or derivative databases are available separately. Sunset Molecular Discovery LLC assumes no responsibility for any inaccuracies or errors that may be present in WOMBAT and WOMBAT-PK - related, but not limited to, target information, target classification fields, SwissProt-ID, Enzyme Codebook number, biological activity, biological effect, and chemical structure, including chirality information.

References:

[1] M. Olah, M. Mracec, L. Ostopovici, R. Rad, A. Bora, N. Hadaruga, I. Olah, M. Banda, Z. Simon, M. Mracec, T.I. Oprea. WOMBAT: World of Molecular Bioactivity, in Chemoinformatics in Drug Discovery. T.I. Oprea (Ed), Wiley-VCH, New York, 2004, pp. 223-239.

[2] M. Olah, T.I. Oprea. Bioactivity Databases. In Comprehensive Medicinal Chemistry II vol 3, J.B. Taylor, D.J. Triggle (Eds.). Elsevier, Oxford, 2006, pp. 293-313.

[3] M. Olah, R. Rad, L. Ostopovici, A. Bora, N. Hadaruga, D. Hadaruga, R. Moldovan, A. Fulias, M. Mracec, T.I. Oprea. WOMBAT and WOMBAT-PK: Bioactivity Databases for Lead and Drug Discovery. In Chemical Biology: From Small Molecules to Systems Biology and Drug Design, SL Schreiber, TM Kapoor, G. Wess (Eds.), Wiley-VCH, New York, 2007, pp. 760-786.

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