Chemical Library Enumeration. Chemical Library Enumeration (This workflow can be found on the KNIME Workflow Public Server under 050_Applications/050001_ChemicalLibraryEnumeration Note that this workflow requires the installation of various nodes from the community update site!)
The Workflow The workflow demonstrates how a chemist could create a virtual library of Amides based on a set of Acids and Amines.For the enumerated products, some molecular properties are then calculated and the products are filtered based on the Lipinski "rule of 5". In order to demonstrate the interoperability of the different community contributions, the workflow uses nodes from the RDKit, CDK, and Indigo integration. Molinspiration WebME Editor. ChEMBLdb. Online Chemical Modeling Environment. Online Chemical Modeling Tutorials. Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. Chemistry Freeware. ACD/ChemSketch 12 Freeware.
ACD continues to release updates to the outstanding Chemsketch freeware. Chemsketch is an all-purpose chemical drawing and graphics software. Use templates or free-hand. Virtual Laboratory Software. LogP Calculator. NCI/CADD Group Chemoinformatics Tools and User Services. The PubChem Project. PubChem Download Page. This file contains the structures downloaded from the PubChem FTP site that have at least one assay result associated with them that was obtained in the context of the NIH Common Fund (previously: NIH Roadmap) Molecular Libraries Probe Production Centers Network (previously: Molecular Libraries Screening Center Network), part of the Common Fund’s Molecular Libraries and Imaging program .
It is organized by unique chemical structures (“Compounds” in PubChem parlance), i.e. assay results for possibly multiple different samples (“Substances” in PubChem parlance) have been combined into the one record representing the unique chemical structure. Placeholder assays (assays containing a single record only) have been filtered out. Explanation of the property data fields in the SD file (note - properties present in the original PubChem files have been copied unchanged, for the explanation of those properties we point directly to the appropriate PubChem document ):
PubChem Download Service. 2,4,6-tri-tert-butylphenol - PubChem Public Chemical Database. NCBI: PubChem DB download. CHMIS-C. Practical chem. Chemical Databases - WWW Chemistry Guide. ChemMine. Chemical Search Engine. Home | ACToR | US EPA. ChemSpider - Database of Chemical Structures and Property Predictions. SDF File Extension - Open .SDF files.
PowerMV Molecular Viewer. PowerMV: A software environment for statistical analysis, molecular viewing, descriptor generation, and similarity search.
Jack Liu, Jun Feng, Atina Brooks and Stan Young National Institute of Statistical Sciences Basic Functions: • Supports MDL SDF format • Displays molecules in multiple columns. • Displays properties contained in SD file in a table. • Anti-alias technology for best picture quality. • Table of molecule pictures and properties can be exported to Excel (Office XP and above) to generate personalized reports. • Calculates three types of binary atom pair descriptors and continuous weighed burden numbers. Main Page - Avogadro - Free cross-platform molecule editor.