Databases combining order information

In order to better understand the mechanism of the drug mechanistic models are required. If parameters should be estimated it is often necessary that either different data sets are combined to provide enough information for parameter estimation or a subset of parameters is not estimated and values obtained from other sources (e.g. literature, public databases, former clinical trials) are used for these parameters. In an extreme case all parameters are taken from different sources and it is tested whether the model can describe the data by simulation. If this is not the case one or more hypotheses employed when building the model need to be adjusted. 

To support dmg discovery efficiently, the biological information derived in bioinformatics needs to be combined with chemical data in order to facilitate the identification of lead stinctures and the development of small molecules as active phaimaceuticals. To this end, different databases need to be brought together for the integration of disparate re-sults.[4 l... 

The combination of 2-DE gels with mass spectrometry results in huge amounts of data. It is essential to manage this data in a centralised way in order to simplify its analysis and database updates. The bioinformatics analysis of experimental data also produce results and data, that must be managed and available at all times. A LIMS (Laboratory Information Management System) is a software application that uses a relational database to assemble heterogeneous data, such as gel images, mass spectra, samples, experiments, and related documents, and also provides the tools to allow such data to be entered, tracked and reported [175]. 

The Universal Protein Resource (UniProt) provides the scientific community with a centralized, authoritative resource for protein sequences and functional information with three database components. (1) The UniProt Knowledgebase (UniProtKB), produced by a combination of automation and over 25 years of human curation, is the central protein sequence database with accurate, consistent, functional annotation and extensive cross-references. (2) The UniProt Reference Clusters (UniRef) provide clustered sets of sequences from UniProtKB (including splice variants and isoforms) in order to obtain complete coverage of sequence space at several resolutions. The UniRef 100 database is particularly useful for Mass Spec identifications as it exposes known sequence variation and splice-form annotation contained in UniProtKB records. (3) The UniProt Archive (UniParc) provides a stable comprehensive sequence collection by storing the complete body of all publicly available protein sequence data. 

With ISIS integration capabilities, scientists can combine data searches on physical property information in relational tables with polymer structure queries in order to uniquely define polymers, track the results of studies, and create internal, proprietary polymer databases. These databases enable research managers to make informed decisions about current and future projects. In addition to ISIS, MDL s solutions for materials science include ... 

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