Tag

chemoinformatics

5 datasets
  • DrugBank

    Offsite — About > The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. The database contains nearly 4800 drug entries including >1,480 FDA-approved small molecule drugs, 128 FDA-approved ...
  • ChemBank

    Offsite — About > ChemBank is a public, web-based informatics environment created by the Broad Institute’s Chemical Biology Program and funded in large part by the National Cancer Institute’s Initiative for Chemical Genetics (ICG). This knowledge environment includes freely available data derived from small molecules and small-molecule screens, and resources for studying the ...
  • NMRShiftDB

    Offsite — Description > NMRShiftDB is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users. The NMRShiftDB software is ...
  • Blue Obelisk Data Repository (BODR)

    No Data — Description “Another core Blue Obelisk project is the development of a shared data repository. This repository lists many important chemoinformatics data such as elemental properties, atomic radii, etc. including references to original literature. Software developers can use this repository on online webpages or in chemistry software for free.” Repository There is ...
  • Chemical Structure Repository

    Offsite — Description From project website: > Chemical Structures [was] initiated in June 2006. It aims to provide a set of organic structures, which includes 3D coordinates, InChi code, molecular weight, melting point, etc. The last relase (v1.05) contains over 250 structures. License BSD license according to [SourceForge project ...