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FTree The LeadId project aimed at developing computer methods for HTS data analysis. So far, the project has resulted in an analysis tool (HTSview), which appears to be capable of capturing SAR data even from HTS data sets. HTSview has a graphical user interface (GUI), which allows fully interactive analysis and visualization of the data. The analysis can be efficiently used to derive models describing the SAR (biophore). Biophores can directly be used for virtual screening. The method does not require 3D alignments, but gives matching information derived from the multiple Feature Tree models. This information is intended to be used for generating 3D pharmacophores.

The newly developed methods have been tested for literature data and in-house data sets, for which SAR information was available. The LeadID software could be used to derive predictive SAR models from this data. Initial virtual screening test using the biophore models indicated, that scaffold hopping is possible. More important, the resulting biophore models can be chemically interpreted. Thus, the software appears to be suited to derive meaningful biophore models HTS data.

new: A test version of HTSview will be provided by BioSolveIT in august '03.

HTSview features

© 2003 Marc Zimmermann, Modfied: Tuesday, August 12, 2003