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| Products > ChemXplor |
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ChemXplor makes it possible to study large chemical libraries, perform several types of searches to shortlist specific compounds of interest. ChemXplor can be easily integrated with other functional products from VLife to initiate a complete database driven discovery project.
The features include building your own compound databases aligned to specific research interests.
- Comprensive suite for database driven discovery research
- Multiple database search options
- Multiple scoring functions for consensus based molecule profiling;
- Capacity to handle large databases
- Capability enhancement through optional functionalities and databases
ChemXplor is available for both Linux and Windows® operating systems. |
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| 2D structure search: This rapid search of a large database can identify analogues for the lead molecule and ascertain the diversity of among a set of molecules |
| 3D structure search: For finding which molecules satisfy 3D atomic arrangement of the lead molecule. ChemXplor provides both rapid and exhaustive methods for 3D structure search |
| Descriptor based search: Descriptors along with their desired range of values can be utilized to search databases of compounds to get hits which can be new analogs of existing molecules or molecules with novel scaffold |
| Fingerprint based search: Fingerprint indicates whether a specific substructure or fragment exists in a molecule. Based on the fingerprint of a molecules, molecules having similar fingerprint can be searched out of large databases efficiently |
| Pharmacophore based search: Compounds of similar physicochemical behaviour (pharmacophore) are expected to induce similar response. Search for similar pharmacophoric features to create opportunity for scaffold hopping |
| VLife Engine:For all molecular operations & key activity of conformer generation |
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| Analysis of hits using ChemXplor: fitness plot |
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Algorithms in ChemXplor have wide acceptance in scientific community. These algorithms are either publication or is filed for patent. There are multiple case studies of research conducted with ChemXplor. |
ChemXplor though is an integrated platform for database operations, it has a modular architecture. Customers can buy the whole suite in one-go or buy incrementally to suite their requirement. |
ChemXplor is fully developed in-house with complete ownership of every line of code. This provides unprecedented flexibility to add-on/ customize the product to suite customer specifications as well as integrating it to customers' existing discovery workbench. |
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| MolSign: For pharmacophore generation & using it for optimization and searches. |
| LeadGrow: To create combinatorial library with a choice of substitutions. |
| LeadGrow+: This is an extension to the LeadGrow module for combinatorial library generation which ensures that molecules which can be synthesized can only be generated in a library. |
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Target Identification for existing nutraceutical molecule View |
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Anti-cancer: Classification model development View |
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Design of Biosensor for herbicide View |
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"GRIP docking in BioPredicta is a significant improvement over comparable technologies in terms of accuracy and speed of predictions of docking poses with respect to the co-crystallized X-ray structures."
R. Sowdhamini. Ph.D.
National Centre for Biological Sciences, Tata Institute of Fundamental Research (TIFR) |
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| LeadGrow |
| Combinatorial library generation |
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