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Introducing Cheminformatics: Navigating the world of chemical data - Characterizing 2D structures with descriptors and fingerprints
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Skip to main content. Try Wikispaces Classroom now. Brand new from Wikispaces. Introducing Cheminformatics: Navigating the world of chemical data. Introducing Cheminformatics: Navigating the world of chemical data. Characterizing 2D structures with descriptors and fingerprints. Related websites and resources. Documentation on hashed fingerprints. Calculate the Tanimoto similarity and Euclidean Distance between these two fingerprints. Some of the descriptors we can compute from the 2D structure include:.
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ChemMine - Links
http://chemminedb.ucr.edu/intro/links
Howdy, our guest Log In. Links to Related Resources. Comparative Toxicogenomics Database (CTD). Chemical Industry Supplier Registry. List of 32 Free Chemistry Databases. Madison Metabolomics Consortium Database (MMCD). ZINC: Virtual Screening Database (UCSF). CMP Drawing Program, exports to SVG). PerlMol - Perl Modules for Molecular Chemistry. Open Eye Scientific Software. IUPAC- International Chemical Identifier (INChi). TORVS (Univ. Erlangen). Corina: 3D structure prediction of compounds.
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ChemMine - Data Sources
http://chemminedb.ucr.edu/intro/data-sources
Howdy, our guest Log In. Rarr; Data Sources. Source Information of Compounds in ChemMine. ChemMine contains mainly compounds that are associated with public bioacitity or screening data. Commercially available compounds lacking this information are not included anymore. To search for commercial availability, the public EI-Search. Services are excellent alternatives. Requests for uploading additional compound sets can be sent to the database curator. Compounds with Public Screening Data. 2,768 CMPs, small...
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Chemical Clustering
http://crdd.osdd.net/clusters.php
Data on M.tb. The chemical clustering is used to identify the outliers in a given set of chemical compounds. It used to understand the behaviour of a particular functional group and identification of a common scaffold etc. The clustering based on the binary fingerprints, graph properties or maximum common substructures. List of web resources for chemical clustering:. This tool performs clustering using three clustering algorithms: hierarchical, binning and multidimensional scaling.
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Chemical Clustering
http://crdd.imtech.res.in/clusters.php
Data on M.tb. The chemical clustering is used to identify the outliers in a given set of chemical compounds. It used to understand the behaviour of a particular functional group and identification of a common scaffold etc. The clustering based on the binary fingerprints, graph properties or maximum common substructures. List of web resources for chemical clustering:. This tool performs clustering using three clustering algorithms: hierarchical, binning and multidimensional scaling.
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ChemMine - Protocols
http://chemminedb.ucr.edu/intro/protocols
Howdy, our guest Log In. Robotics and HT Screening. R script to create plate mappings. Biomek FX reracking: PowerPoint slide show. Biomek FX protocols: reracking and pin tool transfer. Brought to you by UCR.
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ChemMine - Search
http://chemminedb.ucr.edu/compounds/annotation
Howdy, our guest Log In. Rarr; Annotation Search. Type search terms below. Plate and/or Well Constraints. Limit to the following plate and/or well. Leave blank if not known. Brought to you by UCR.
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ChemMine - Downloads
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