Welcome! Willkommen! Bienvenue! Benvenuto! Bienvenida! Laskavo prosymo! Dobro pozhalovat'!

This site provides free on-line tools, which we hope you will find helpful in performing computational chemistry, ADME/T and chemoinformatics tasks including the building and visualisation of chemical structures, the calculation of molecular properties and the analysis of relationships between chemical structure and properties. All these tools are developed, provided and supported by the VCCLAB partners.

Please feel free to browse our site and take advantage of the various on-line cheminformatics services provided. However, the calculation algorithms are running on remote servers, communicating via the Internet, so we are unable to control the speed of access to these services. An overview of on-line WWW resources for Phys-Prop calculations is also available.

If you see http://146.107.217.178 click http://www.vcclab.org to correct the address. We could fix it automatically but some users can only access physical address due to DNS problems.

By the way...

Compare: Benchmarking results of 18 logP methods on 96000 molecules (19/08/2008)
or upload poster to be presented at QSAR2008 conference (17/09/2008)
LogP: calculations: Prediction of Pt(II) complexes (24/09/2007)
Jobs: Announcements of Announcement of Positions, updated 06.06.2008
Do you know? ALOGPS was the best available "off - the shelf package" for intrinsic aqueous solubility prediction according to the F. Hoffmann-La Roche Ltd. study, see PhD thesis.
Other tests of ALOGPS in Pfizer, AstraZeneca, and BASF are described in J. Med. Chem. (logP), 229th ACS poster (logS, logP), J. Pharm. Sci. (logP), and in J. Chem. Info. Comput. Sci. (logP), respectively.
Cool: Use Web Services to calculate ALOGPS and to link it in your pipe-line system!

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