Christian Tyrchan

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Exploring the chemical and biological space covered by patent applications is crucial in early-stage medicinal chemistry activities. Patent analysis can provide understanding of compound prior art, novelty checking, validation of biological assays, and identification of new starting points for chemical exploration. Extracting chemical and biological(More)
In this study we evaluated a set of molecular fingerprint methods with respect to their capability to reproduce similarities in the biological activity space. The evaluation presented in this paper is therefore different from many other fingerprint studies, in which the enrichment of active compounds binding to the same target as selected query structures(More)
Patent specifications are one of many information sources needed to progress drug discovery projects. Understanding compound prior art and novelty checking, validation of biological assays, and identification of new starting points for chemical explorations are a few areas where patent analysis is an important component. Cheminformatics methods can be used(More)
Computer-aided drug design plays an important role in medicinal chemistry to obtain insights into molecular mechanisms and to prioritize design strategies. Although significant improvement has been made in structure based design, it still remains a key challenge to accurately model and predict induced fit mechanisms. Most of the current available techniques(More)
High throughput screening (HTS) is one of the most prominent techniques used in the beginning stages of a drug discovery programme to identify those few hit compounds that can be used as starting points in subsequent studies [1,2]. However, an HTS experiment often entails a very data-intensive and challenging hit prioriti-zation process that yields the(More)
In the early stages of a drug discovery project it is often necessary to narrow down the search space for potential new leads substantially [1,2]. This crucial step identifies a set of molecules (a hit series) that have a high likelihood of being relevant to the drug discovery project. In many cases high throughput screening (HTS) is used to test (in-vitro)(More)
The first compound reaching the market following the approval of the official offices is referred to as first-in-class or breakthrough drug. These compounds constitute a new class of drugs meaning that they introduce a novel mode of action (MoA) or provide a significant improvement over the standard therapy, if not enables a therapy, in terms of efficacy(More)
Sources for the protein hierarchy system Enzymes The Enzymes are first gathered from EntrezGene by identifying all genes associated with an EC-identifier. The entries are then enriched with hierarchical data collected from the International Union of Biochemistry and Molecular Biology (IUBMB) database. Even though EC-identifiers may contain up to four levels(More)