Isomers

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Most compound collections (corporate databases, screening libraries, compound-provider catalogs) are comprised of 2D structures with incomplete indications of stereochemistry or tautomeric state. This inevitably leads to ambiguous stereochemistry or tautomerisation when these structures are converted to 3D. The enumeration of tautomers and stereoisomers of molecules is essential for virtual screening applications such as docking, 3D-searching or 3D-QSAR facilitating drug discovery and development processes.

 

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