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Drug Discovery Today|March 10, 2019
The next level in chemical space navigation: going far beyond enumerable compound librariesTorsten Hoffmann, Marcus GastreichJournal of Chemical Information and Computer Sciences|May 25, 2004
Automated drawing of structural molecular formulas under constraintsPatrick C Fricker, Marcus Gastreich, Matthias RareyJournal of Computer-Aided Molecular Design|February 1, 2007
Ultrafast de novo docking combining pharmacophores and combinatoricsMarcus Gastreich, Markus Lilienthal, Hans Briem, et al.Journal of Chemical Information and Modeling|January 20, 2022
Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound CatalogsLouis Bellmann, Patrick Penner, Marcus Gastreich, et al.Current Opinion in Structural Biology|April 5, 2023
Navigating large chemical spaces in early-phase drug discoveryMalte Korn, Christiane Ehrt, Fiorella Ruggiu, et al.Journal of Medicinal Chemistry|June 24, 2014
Indazole- and indole-5-carboxamides: selective and reversible monoamine oxidase B inhibitors with subnanomolar potencyNikolay T Tzvetkov, Sonja Hinz, Petra Küppers, et al.Current Drug Discovery Technologies|February 14, 2006
The FlexX database docking environment--rational extraction of receptor based pharmacophoresHolger Claussen, Marcus Gastreich, Volker Apelt, et al.Journal of Chemical Information and Modeling|November 16, 2020
Shape-Based Descriptors for Efficient Structure-Based Fragment GrowingPatrick Penner, Virginie Martiny, Arnaud Gohier, et al.European Journal of Medicinal Chemistry|January 21, 2017
Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine oxidase B and dual MAO-A/B inhibitorsNikolay T Tzvetkov, Hans-Georg Stammler, Beate Neumann, et al.Journal of Computer-Aided Molecular Design|August 21, 2022
FastGrow: on-the-fly growing and its application to DYRK1APatrick Penner, Virginie Martiny, Louis Bellmann, et al.Pageof 2