HQSAR

Overview

Hologram QSAR (HQSAR^™) uses molecular holograms and PLS to generate fragment-based structure-activity relationships. Unlike other 3D-QSAR methods, HQSAR does not require alignment of molecules, allowing automated analysis of very large data sets. Validation studies have shown that HQSAR has predictive capabilities comparable to those of much more complicated 3D-QSAR techniques.

QSAR analysis techniques are used to speed new compound discovery research by nearly every pharmaceutical, agrochemical, and biotechnology company in the world. HQSAR extends the applicability of this powerful technique to the people who need it most such as medicinal chemists. HQSAR is fast, easy to use, and can provide accurate prediction of activity for guiding future synthesis efforts. Trials on a range of data sets have shown that HQSAR can give results comparable with sophisticated 3D-QSAR techniques, but is much easier to use.

HQSAR Brochure (525k)
HQSAR: A New, Highly Predictive QSAR Technique (358k)

HQSAR models can be readily interpreted in chemical terms from color-coded atoms in molecular fragments that make a positive or negative contribution to activity.

Key Benefits

• Automatically builds quantitative models that relate biological activity or property to chemical structure.
• Minimizes the need for arbitrary user input.  No 3D structure, conformational or alignment decisions required.
• Applicable to large data sets numbering 1000's of structures, as well as traditional-size sets.
• Rapidly identifies the SAR profile of a data set.
• Generates models that can be readily interpreted in chemical terms, by color-coding atoms in molecular fragments that make a positive or negative contribution to the property of interest.
• Searches databases to make predictions for collections of structures.