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The necessity for drawing 2D representations of compounds is ubiquitious – yet it's a hard task when dealing with massive numbers of molecules even for today's computer technology.
With 2Ddraw we have now created a tool which performs this task very efficiently, but more importantly: 2Ddraw can deal with constraints.
Consider the following scenarios:
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You have a query compound and want to "visually" align the best hits from a screening experiment according to your query. |
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You want to inspect the subset of a combinatorial library. |
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You want fast visual access to compounds sharing a pharmacophore. |
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Drawing all respective compounds such that their 2D layout is most similar, will help your eye faster recognise the respective similarities or pharmacophore points. This is what 2Ddraw can do.
Currently, 2Ddraw is part of some of the BioSolveIT cheminformatics tools such as our vHTS screening frontend HTSview and our docking database interface, the Seeker.
To get a deeper insight into the underlying machinery, please visit www.zbh.uni-hamburg.de/SDG.
The original work has been published in
P. Fricker, M. Gastreich, and M. Rarey
Automated Drawing of Structural Molecular Formulas Under User-Defined Constraints
JCICS 2004, 44, 1065-78.
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