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Found 5 result(s)

Chempound

a Web2.0-inspired repository for physical science data

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Chempound is a new generation repository architecture based on RDF, semantic dictionaries and linked data. It has been developed to hold any type of chemical object expressible in CML and is exemplified by crystallographic experiments and computational chemistry calculations. In both examples, the repository can hold >50k entries which can be searched by SPARQL endpoints and pre-indexing of key fields. The Chempound architecture is general and adaptable to other fields of data-rich science. The Chempound software is hosted at http://bitbucket.org/chempound and is available under the Apache License, Version 2.0

Environmental data explorer

EDE

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<<<!!!<<< This repository is no longer available. Resource Unavailable The requested url (http://geodata.grid.unep.ch/) no longer exists, please contact info@unepgrid.ch for further information.. >>>!!!>>>

UCD Digital Library

An Leabharlann, An Coláiste Ollscoile, Baile Átha Cliath

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The UCD Digital Library is a platform for exploring cultural heritage, engaging with digital scholarship, and accessing research data. The UCD Digital Library allows you to search, browse and explore a growing collection of historical materials, photographs, art, interviews, letters, and other exciting content, that have been digitised and made freely available.

PSnpBind

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PSnpBind is a large database of protein–ligand complexes covering a wide range of binding pocket mutations and small molecules’ landscape. This database can be used as a source of data for different types of studies, for example, developing machine learning algorithms to predict protein–ligand affinity or mutation's effect on it which requires an extensive amount of data with a wide coverage of mutation types and small molecules. Also, studies of protein-ligand interactions and conformer orientation changes across different mutated versions of a protein can be established using data from PSnpBind.

ChEMBL

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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.