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Patrick Markt
Researcher at University of Innsbruck
Publications - 24
Citations - 1516
Patrick Markt is an academic researcher from University of Innsbruck. The author has contributed to research in topics: Pharmacophore & Virtual screening. The author has an hindex of 21, co-authored 24 publications receiving 1394 citations. Previous affiliations of Patrick Markt include Free University of Berlin & Queen's University Belfast.
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Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?
TL;DR: This review analyzes recent literature evaluating 3D virtual screening methods, with focus on molecular docking, and highlights problematic issues and provides guidelines on how to improve the quality of computational studies.
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How to optimize shape-based virtual screening: choosing the right query and including chemical information.
Johannes Kirchmair,Simona Distinto,Patrick Markt,Daniela Schuster,Gudrun M. Spitzer,Klaus R. Liedl,Gerhard Wolber +6 more
TL;DR: This work systematically evaluates how the choice of query conformations, the selection of the active compound to be used as a query structure, and the inclusion of chemical information affect screening performance in shape-based screening techniques.
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In silico Target Fishing for Rationalized Ligand Discovery Exemplified on Constituents of Ruta graveolens
Judith M. Rollinger,Daniela Schuster,Birgit Danzl,Stefan Schwaiger,Patrick Markt,Michaela Schmidtke,Jürg Gertsch,Stefan Raduner,Gerhard Wolber,Thierry Langer,Hermann Stuppner +10 more
TL;DR: An exemplary application of a virtual parallel screening approach to identify potential targets for 16 secondary metabolites isolated and identified from the aerial parts of the medicinal plant RUTA GRAVEOLENS on three biological targets, namely acetylcholinesterase, the human rhinovirus coat protein and the cannabinoid receptor type-2.
Journal ArticleDOI
Computer-Aided Discovery, Validation, and Mechanistic Characterization of Novel Neolignan Activators of Peroxisome Proliferator-Activated Receptor gamma
Nanang Fakhrudin,Angela Ladurner,Atanas G. Atanasov,Elke H. Heiss,Lisa Baumgartner,Patrick Markt,Daniela Schuster,Ernst P. Ellmerer,Gerhard Wolber,Judith M. Rollinger,Hermann Stuppner,Verena M. Dirsch +11 more
TL;DR: In this paper, a virtual screening of 3D natural product libraries was used to identify new peroxisome proliferator-activated receptor gamma (PPARγ) agonists.
Journal ArticleDOI
Pharmacophore modeling and parallel screening for PPAR ligands.
TL;DR: The generation and validation of pharmacophore models for PPARs, as well as a large scale validation of the parallel screening approach by screening PPAR ligands against a large database of structure-based models, confirm the ability of parallel screening to forecast the pharmacological active target for a set of compounds.