Christian Tyrchan

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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)
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)
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)
In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for molecular structures, similar to statistical language models in natural language processing. We demonstrate that the properties(More)
Molecular matched pair (MMP) analysis has been used for more than 40 years within molecular design and is still an important tool to analyse potency data and other compound properties. The methods used to find matched pairs range from manual inspection, through supervised methods to unsupervised methods, which are able to find previously unknown molecular(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)