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| 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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| 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. |
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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 |
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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 |
VLifeSCOPE delivers a mathematical function in the form of QSAR model useful for activity prediction with novel descriptors that better represent biological activity |
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 |
VLifeSCOPE represents an evolved approach for prioritization of docked compounds based on their predicted activity |
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Novel PTP1B inhibitors design using SCOPE method View |
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Design of Biosensor for herbicide View |
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Homology modeling using BioPredicta View |
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"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 |
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| GQSAR |
| For site specific design clues |
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| Lead optimization beyond docking |
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| kNN-MFA |
| Taking cognizance of non-linearity |
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| Aakar |
| Shape Based Screening |
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| LeadGrow |
| Combinatorial library generation |
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