A consistent cheminformatics framework for automated virtual screening ; Ein konsistentes chemieinformatisches Framework für automatisiertes virtuelles Screening
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Media type:
Doctoral Thesis;
Electronic Thesis;
E-Book
Title:
A consistent cheminformatics framework for automated virtual screening ; Ein konsistentes chemieinformatisches Framework für automatisiertes virtuelles Screening
Contributor:
Urbaczek, Sascha
[Author]
Published:
Staats- und Universitätsbibliothek Hamburg Carl von Ossietzky, 2014-01-01
Footnote:
Diese Datenquelle enthält auch Bestandsnachweise, die nicht zu einem Volltext führen.
Description:
Virtual screening has long since become an integral part of the drug discovery process in both industry and academia. Its main purpose is to reduce huge compound databases to a manageable number of promising drug candidates with the help of computational methods. In order to provide reliable predictions, screening campaigns always aim to incorporate as much knowledge as possible about the target protein and its known binding partners. For that reason, the resulting workflows generally comprise multiple consecutive stages in which the different types of information are processed. The multitude of available methodologies and the strong dependency of the results on each individual step make virtual screening a complex task with numerous pitfalls which is usually only performed by specialized computational chemists. The aim of the presented work was to provide a reliable basis for the development of software applications supporting the inclusion of medicinal chemists in computer-aided drug design activities. The result of this effort is a new cheminformatics framework (NAOMI) for virtual screening which has been specifically designed to meet the demanding requirements imposed by this scenario. First, based on both innovative and intuitively understandable concepts, NAOMI enables medicinal chemists to contribute their expert knowledge and experience at those points of the calculations that are crucial for the success of their current projects. Second, building on the consistent internal chemical model NAOMI comprises numerous novel cheminformatics methods enabling an efficient execution of each individual step of the virtual screening workflow. Apart from being a crucial factor in high-throughput calculations, computational speed is also of the essence in interactive applications which, in combination with intuitive user interfaces, are a key factor in involving medicinal chemists in computational endeavors. Third, great care was taken to ensure that the results of each stage are chemically reasonable and that a high ...