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Found 6 result(s)
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
The measured values of the panel form the basis for a 3D reconstruction of the panel, which was calculated using photos taken by Gerd Graßhoff and Joanna Pruszynska with kind support of the Museum Warmii in autumn 2016. This repository contains the photos, the models, and the research data derived from them.
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.
Atlas of the early iron age kurgans (burial mounds) of the Saks in the Land of Seven Rivers between the river Ili and the foothills of the Transili-Alatau as well as in the mountain valleys of the northern Tien-Shans.