VLife introduces GQSAR and SCOPE: Promising Perspective to New Molecule Design and Lead Optimization

VLife Sciences Technologies introduces two novel methods, SCOPE and GQSAR, for new molecule design and lead optimization. SCOPE, Structure-based compound optimization prioritization and evolution is designed to overcome challenges in lead optimization. GQSAR (group based QSAR) is a patent pending methodology that simplifies the conventional QSAR approaches by mitigating interpretation challenges.

SCOPE:
SCOPE, Structure-based compound optimization prioritization and evolution is an innovation from VLife to overcome challenges in lead optimization. SCOPE provides the user a way to address known problems like poor correlation between energy and activity, insensitive docking scoring functions for molecule prioritization and insufficient clues in ligand design for improvement in activity. SCOPE smartly understands the information after docking to identify key residues in the active site that are involved in modulating the activity of a series of molecules. SCOPE utilizes residue-wise ligand interactions to build a quantitative model to understand the relative importance of active site residues influencing the activity.

Advantages of SCOPE:
• SCOPE helps to identify the key residues important in modulating activity
• SCOPE contributes to lead optimization by providing clues for maximizing favorable interactions with key residues
• SCOPE helps in screening of lead compounds based on the required properties that interact favorably with the key residue
• SCOPE leads to activity prediction of newly designed compound

GQSAR
GQSAR (group based QSAR) is a patent pending methodology developed by VLife that simplifies the conventional QSAR approaches by mitigating interpretation challenges. It studies relation of molecular fragments of interest and the variation in their biological response while considering interactions between fragments through cross term fragment descriptors. With GQSAR, users will obtain site specific clues for designing new molecules and quantitatively predicting their activity. GQSAR thus comes out as efficient and more suitable approach in Ligand based design approach.

SCOPE and GQSAR are proprietary methods of VLife, and are now available with VLifeMDS® and QSARpro® software respectively.

VLife will be exhibiting SCOPE and GQSAR along with its other technologies at the ACS Fall 2010 National Exposition to be held in Boston, MA between 22nd and 26th August, 2010. We welcome you to booth 1041 to discuss your computational needs in drug discovery and new molecule design.