WOMBAT - World of Molecular Bioactivity

Marius Olah, Maria Mracec, Liliana Ostopovici, Ramona Rad, Alina Bora, Nicoleta Hadaruga, lonela Olah, Magdalena Banda, Zeno Simon, Mircea Mracec, and Tudor I. Oprea 

These databases are a rich source of information, yet they do not capture an element of interest, namely the biological endpoint there is no searchable field to identify, in a quantitative manner, what is the target-related activity of a particular compound. Such information is important if one considers that (a) not all chemotypes indexed in patent databases are indeed active - some are just patent claims with no factual basis and that (b) not aU chemotypes disclosed as active are equally active, or selective for that matter, on the target of choice. Furthermore, should one decide to pursue a certain interaction hotspot in a given ligand-receptor structure (assuming good structure-activity models are available), it would be very convenient to mine structure-activity databases for similar chemotypes to use as potential bioisosteric replacements. 

These were some of the practical considerations used by AstraZeneca R D Molndal, Sweden, in May 2001, to initiate a data-gathering project centered primarily on the Journal of Medicinal Chemistry (JMC) in collaboration with scientists at the Romanian Academy Institute of Chemistry in Timisoara, Romania. The major goal of this project was to capture every chemical structure and associated biological activities that were disclosed in JMC, and an initial goal of 20 000 entries was set for the first year. As a 

AUR-STORE Structure-activity information focused on different targets and activities http //www.aureus-pharma.com 

Bioprint Cerep s proprietary ligand profiling data including target-specific activity and ADME-related properties http //www.cerep.fr 

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I., Banda, M., Simon, Z., Mracec, M., Oprea, T.I. WOMBAT World of molecular bioactivity. In Chemoinform-atics in Drug Discovery, Oprea, T.I. 

I 9 WOMBAT World of Molecular Bioactivity Tab. 9.1 Examples of annotated databases... 

Wombat (World of Molecular Bioactivity), http //www.sunsetmolecular.com / products/... 

Olah M, Mracec M, Ostopovici L, etal. (2004) In Opreat TI (ed.) WOMBAT World of Molecular Bioactivity. Chemoinformatics in Drug Discovery, WiXey-VCH, New York, pp. 223-239. 

R. Rad, A. Bora, N. Hadaruga, I. Olah, M. Banda, Z. Simon, M. Mracec, T.I. Oprea, WOMBAT world of molecular bioactivity, in Cheminformatics in Drug Discovery, (Ed. T.I. Oprea), Wiley-VCH, New York, 2005,... 

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