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<<<!!!<<< This repository is no longer available. SPECTRa (Submission, Preservation and Exposure of Chemistry Teaching and Research Data) was a collaboration between Cambridge University and Imperial College to research issues in the deposition of chemistry data in Open Access digital repositories. Funded by the JISC (Joint Information Systems Committee) under its Digital Repositories programme, it ran from October 2005 to March 2007. Requirements for and attitudes towards data archiving and open access publication were discovered by interview and survey. This led to the development of a set of Open Source software tools for packaging and submitting X-ray crystallography, NMR spectra and computational chemistry data to DSpace digital repositories. This collection will hold reports, presentations and papers published from the project: https://www.repository.cam.ac.uk/handle/1810/183858 >>>!!!>>>
Research data management is a general term covering how you organize, structure, store, and care for the information used or generated during a research project. The University of Oxford policy mandates the preservation of research data and records for a minimum of 3 years after publication. A place to securely hold digital research materials (data) of any sort along with documentation that helps explain what they are and how to use them (metadata). The application of consistent archiving policies, preservation techniques and discovery tools, further increases the long term availability and usefulness of the data. This is the main difference between storage and archiving of data. ORA-Data is the University of Oxford’s research data archive https://www.re3data.org/repository/r3d100011230
ChEMBL is a database of bioactive drug-like small molecules, it contains 2-D structures, calculated properties (e.g. logP, Molecular Weight, Lipinski Parameters, etc.) and abstracted bioactivities (e.g. binding constants, pharmacology and ADMET data). The data is abstracted and curated from the primary scientific literature, and cover a significant fraction of the SAR and discovery of modern drugs We attempt to normalise the bioactivities into a uniform set of end-points and units where possible, and also to tag the links between a molecular target and a published assay with a set of varying confidence levels. Additional data on clinical progress of compounds is being integrated into ChEMBL at the current time.