quarIS

QSARIS is a leading-edge database information system for creating Quantitative Structure-Activity Relationships (QSAR), to accelerate the discovery of lead compounds in drug and agrochemical research.

The advantage of QSARIS is that it performs rapid processing of thousands of molecules using 2D descriptor variables. QSARIS runs advanced similarity analysis and QSAR modeling on small datasets, based on 3D molecular charge distribution and shape, using Comparative Molecular Moment Analysis (CoMMA) descriptors.

QSARIS Features

• 2D and 3D atomic and molecular descriptors.

Robust QSAR modeling with over 400 descriptors, including an advanced LogP model based on 8,900 known LogP values.

Descriptor selection. Automatic or manual.

Statistical routines. Built-in multi-linear regression (MLR), genetic algorithm analy-sis( GAA), principle component analysis (PCA), and partial least squares (PLS) make it easy to construct QSARs. Our "One-Touch" routine using GAA/MLR is especially easy and fast.

Dynamic QSAR modeling. Ability to delete columns and rows "on-the-fly" to study subsets of compounds and descriptors.

2D and 3D small molecule builder. Make changes on existing compounds or submit new compounds to predict bioactivities or run similarity comparisons.

Rapid database search and retrieval capabilities. Whether substructure or sim-ilarity searches, 100,000 compounds can be searched in seconds with our unique database structure.

Qbase. Optional database of several million compounds with bibliographic data and 350 bioactivity keywords for identifying compounds.

SciVision, 200 Wheeler Road, Burlington, MA 01803. Tel: 781-272-4949; Fax: 781-272-6868.