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VLifeSCOPE:A novel approach for NCE design and library enrichment
Technology > VLifeSCOPE
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VLifeSCOPE is Structure Based Compound Optimization, Prioritization & Evolution. It brings together two powerful approaches namely - comparative binding energy analysis based method for lead optimization and score based approach for activity prediction.

Comparative binding energy analysis is a kind of receptor-dependent analogue method to a popular method of previous generation to enable better understanding of ligand - receptor interactions. For each of the ligands under consideration, intermolecular and intramolecular energies are calculated for the ligand - receptor complexes, the unbound ligands and the receptor.

The overall interaction energy of the receptor - ligand complex is partitioned into residue based interaction to calculate the differential contribution of each residue towards complex formation. The energy values of the individual residues thus calculated help in identification of the key residue involved in interaction with a given set of ligands along with the nature of their interaction in a quantified manner. This enables design of new molecules with better activity and selectivity. Activity of the new molecules can also predicted using VLifeSCOPE.
 
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Other core technologies from VLife stable
GQSAR: A patent pending technology for fragment based QSAR developed by VLife which enhances use of QSAR for design optimization of molecule delivering highly specific site directed clues for design modification.
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.
 
VLifeSCOPE
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Pub: Chem Biol Drug Des 2009; 74: 582–595
Rationalizing Protein–Ligand Interactions for PTP1B Inhibitors Using Computational Methods, Subhash Ajmani, Sudheer Karanam and Sudhir A. Kulkarni
Advantages of VLifeSCOPE
Identify residues that are the key to modulating the ligand activity in a target
Provides an unprecedented insight into the interaction between the target and ligand by identifying the key residues within the active site that affect the activity of ligand, a critical input for lead optimization
Predict activity of newly designed compounds docked into a target
VLifeSCOPE delivers a mathematical function in the form of QSAR model useful for activity prediction with novel descriptors that better represent biological activity
Significant handle to researchers for lead optimization
Detailed and specific knowledge provided by VLifeSCOPE about the molecular properties of ligand that would interact favorably with the active site residue in the active site of the target directly guides the subsequent lead optimization step or new molecule design
Prioritization of compounds
VLifeSCOPE represents an evolved approach for prioritization of docked compounds based on their predicted activity
 
Case studies: VLife technologies
SCOPE method Novel PTP1B inhibitors design using SCOPE method View
Biosensor for herbicide Design of Biosensor for herbicide View
Homology modeling Homology modeling using BioPredicta 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
GQSAR
For site specific design clues
VLifeSCOPE
Lead optimization beyond docking
kNN-MFA
Taking cognizance of non-linearity
LeadGrow+
Benefit of scaffold hopping
VLifeAutoQSAR
Automated consesus based QSAR
Aakar
Shape Based Screening
VLife WorkFlow
Customized workflow protocols
Functional technologies
VLifeBase
Molecule visualization
VLife Engine
Conformer, force field analysis
ProModel
Homology modeling & analysis
VLifeDock
Protein - Ligand docking
VLifeQSAR
2D QSAR, 3D QSAR
MolSign
Pharmacophore generation
LeadGrow
Combinatorial library generation
ChemDBS
Database searches
ProViz
Property visualization
 
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