Home | Careers | Contact us 

GQSAR: Technology for fragment based QSAR
Technology > GQSAR
Request a demo Request a quote Online presentation Webinar VLife Training Publications
Download GQSAR Brochure   faqs   System Configuration   E-mail   Ask us  
GQSAR is a breakthrough patent pending methodology that significantly enhances the use of QSAR as an approach for new molecule design. As a predictive tool for activity, this method is significantly superior to conventional 3D and 2D QSAR.

In this method, every molecule of the data set is considered as a set of fragments, the fragmentation scheme being either template based or user defined.

The descriptors are evaluated for each fragment and a relationship between these fragment descriptors is formed with the activity of the whole molecule.

Unlike conventional QSAR, with the GQSAR, researchers get critically important site specific clues within a molecule where a particular descriptor needs to be modified.

GQSAR approach builds upon the basic focus of QSAR by applying the knowledge gained in the field over the past four decades in terms of molecular descriptors, statistical modeling etc.
Other core technologies from VLife stable
VLifeSCOPE: A novel technology application creating a hybrid approach for lead optimization and prioritization of design for a given purpose from a library of molecules.
kNN-MFA: A novel combination of k-nearest neighbor method with molecular field analysis which takes cognizance of critical non-linear relationships between molecular properties with its activity.
LeadGrow+: An extension to the combinatorial library generation capability of VLifeMDS that significantly expands the chemical universe by enabling template substitution.
VLifeAutoQSAR: Unique automated approach to conduct QSAR that provides a best result based on a consensus of multiple QSAR models generated.
Aakar: A powerful and fast alignment independent shape search method with or without taking into consideration the chemical pharmacophoric features.
VLifeWorkFlow: A tool to customize and automate the discovery protocols of users using the CADD components.
Pub: QSAR & Combinatorial Science 2009
Group Based QSAR(GQSAR): Mitigating Interpretation Challenges in QSAR, Subhash Ajmani, Kamalakar Jadhav, Sudhir A. Kulkarni
Advantages of GQSAR technology
Extends application of QSAR beyond just library screening
Provides very important site specific clues for better molecule design optimization
Better understanding of how a molecule imparts biological activity
Delivers understanding about the contribution of various parts of a molecule towards governing biological activity variation
Removes interpretation challenges in QSAR significantly
Offers the best of conventional QSAR approaches while mitigating interpretation challenges from such approaches
Extensive choice of fragmentation schemes for wide applicability
Choice of fragmentation schemes based on the nature of the data set to handle congeneric as well as non-congeneric series of molecules
Case studies: VLife technologies
QSAR technology A novel QSAR technology for new molecule design View
Dual active antifungals Development of dual active antifungals View
Anti-cancer : Classification model Anti-cancer : Classification model development View
"This new QSAR methodology gives QSARpro, a decisive edge over conventional QSAR. The ability to combine kNN with MFA is a unique approach which I came across only in QSARpro from VLife. It is now a method of choice in my research."

Dr. S.P.Gupta
Ex-BITS, Pilani
Core technologies
For site specific design clues
Lead optimization beyond docking
Taking cognizance of non-linearity
Benefit of scaffold hopping
Automated consesus based QSAR
Shape Based Screening
VLife WorkFlow
Customized workflow protocols
Functional technologies
Molecule visualization
VLife Engine
Conformer, force field analysis
Homology modeling & analysis
Protein - Ligand docking
Pharmacophore generation
Combinatorial library generation
Database searches
Property visualization
Sitemap Glossary Legal Notice
© Copyrights 2020, NovaLead Pharma. All Rights Reserved