ChemNavigator
Solutions for Chemical Library Tracking and Procurement
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 50.3 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.
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 the right compounds. The program is includes an easy-to-use graphical interface, 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.
Solutions for Virtual Screening and Chemical Data Management
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.
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.
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.
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:
- 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.
