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Aakar: Shape Based Screening
Technology > Aakar
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The ability to quickly and accurately identify similar molecular structures from a large database of molecules, equips a medicinal chemist with the right tool to realize a number of applications such as scaffold hopping, bioisostere replacement, virtual library design, and flexible ligand superimposition. Aakar provides a powerful and fast alignment independent shape search method with or without taking into consideration the chemical pharmacophoric features.

Features in Aakar
  • Alignment independent shape descriptors
  • Multiple shape descriptors:
    • Topological arrangement of atoms
    • Topological & Pharmacophoric feature based
    • Characteristic vector based on spectral distance matrix
    • Characteristic vector & Atomic charge based
 
Portal
 
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.
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.
VLifeWorkFlow: A tool to customize and automate the discovery protocols of users using the CADD components.
 
LeadGrow
Advantages of Aakar
Fast scanning, less than a minute for a database of typically one lakh molecules
Shape similarity scores are normalized to allow easy comparison
Standard and user defined multiple databases with shape descriptors can be saved and used as needed
Results of shape hits may lead to:
  •   Scaffold Hopping
  •   Bioisosteric Replacement
Pre-build shape database from publicly available repositories such as FDA approved drugs.
 
Case studies: VLife technologies
NMDA agonist Development and screening of NMDA agonist View
Target Identification Target Identification for existing nutraceutical molecule 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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