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 We offer cheminformatics product solutions for the management, analysis, and virtual screening of large chemical databases. Just like many of our clients, we use our products on a daily basis for chemical analysis, virtual screening, and chemistry procurement. As such, we continually seek to improve our products. We would like to hear from you about new features and enhancements you require. If you would like to suggest specific enhancements to our products please contact us.
iResearch Library™
The iResearch Library is ChemNavigator's up-to-date compilation of commercially accessible screening compounds from international chemistry suppliers. The database currently tracks over 55 million chemical samples. Database licenses include access to regular updates, sourcing information, and ChemNavigator's optional Chemistry Procurement Service. The database may be licensed on CD/DVD ROM or accessed through an on-line iResearch System subscription.
On-line iResearch™ System
The iResearch System provides access to our iResearch Library of commercial screening compounds and other chemical structure databases. Using a single search, you can search all databases for structures of interest, and perform compound selection for your specific project and download result sets for use in your internal applications.
The iResearch System provides detailed information on all supplier sources for your
selected compounds. You may use this information to order compounds directly
from suppliers or, you can elect to use our optional
Chemistry Procurement Service.
ChemNavTools
ChemNavTools provides researchers with a suite of software applications for Virtual Screening, Chemical Data Management and Compound Acquisition. The tools included in the package are designed to interact with the iResearch Library (over 55 million chemical samples) directly from with in your research environment. For more information, please read the product description for each of the tools listed below or contact a support representative.
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CncConnect Program
The CncConnect program allows researchers and compound acquisition specialists to access the
on-line iResearch Library programatically. This is an invaluable tool in finding the right
suppliers for your compound selections. The program includes an easy-to-use graphical interface (Windows),
and a complete programmer's API that allows the developer/researcher to include the CncConnect
functionality in their own programs and systems.
CncConnect generates detailed information on all supplier sources for your selected
compounds, and can optionally link directly to our
Chemistry Procurement Service.
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3DPL - Fast, Exhaustive, Flexible 3D Virtual Screening
3 dimensional protein-ligand search (3DPL) offers a rapid approach for selecting a population of targeted small molecules from starting sets of millions that are likely to bind to a protein surface. 3DPL technology uses a 3D protein structure and large databases of small molecule structures to perform rapid, flexible virtual screening against all likely binding sites on the protein surface. 3DPL uses a patented combination of 3D searching and flexible protein-ligand docking techniques to analyze up to 15 structures per second on a single Windows workstation computer CPU.
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CncTranslate - Cheminformatics Utility Program
CncTranslate is a central component of ChemNavigator´s software tool kit for cheminformatics data management and analysis. CncTranslate is used to perform file conversion among many chemical structure file formats and to calculate properties on chemical structure databases, generate 3D coordinates and normalize structures. CncTranslate offers a full command line interface and may be used as a cheminformatics utility program within other applications.
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CncMCS - Maximum Common Substructure Analysis
CncMCS is a software program designed to rapidly identify the maximum common chemical substructure, or common core, contained within a series of chemical structures. The input format is a file of chemical structures in SLN format. However, when combined with CncTranslate, any common file format may be used. The output of the program is a structure file containing the maximum chemical substructure contained within all input structures. The program has many parameters that enable the determination and output of multiple potential common substructures.
CncMCS may be used in conjunction with the CncTranslate Rgroups option to determine R-Group variation around a core substructure within a series of related molecules. This is commonly applied in structure activity relationship (SAR) analysis.
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CncDiverse - Diverse Library Selection
CncDiverse is a software tool for the selection of diverse chemical libraries from within a database of chemical structures. CncDiverse uses fragment based molecular fingerprints to make similarity comparisons between a single molecule and all others in a database. The program uses the Tamimoto Coefficient to compare fingerprints and calculate a similarity index. This index is used to discriminate among molecules and select the most diverse (or not similar) set of molecules within the input database. CncDiverse offers three selection strategies. These include:
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Maximum-Diversity: Molecules are added to the set by selecting the one that is the most dissimilar to those already in the selection set. This is an iterative process that proposes the most diverse set of representatives from the larger set of structures.
- One-Pass Diversity: One pass is made through the larger database, and a structure is selected if it is not a near neighbor of any structures already in the set. This method is very fast, and for reasonably large selection sets, produces results that are entirely comparable with the Maximum-Diversity method.
- Random Selection: Compounds are selected randomly from the larger set.
ChemNavigator uses this application to select from starting sets of 8+ million structures.
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Product Downloads |
Link to our download page to access windows and linux versions of our products.
contact us for help in implementing our software tools in your corporate environment.
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