Marcus Gastreich

Publication Activity (10 Years)

Years Active: 1998-2022
Publications (10 Years): 3

Top Topics

Indexing Structure

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

Patrick Penner, Virginie Y. Martiny, Louis Bellmann, Florian Flachsenberg, Marcus Gastreich, Isabelle Theret, Christophe Meyer, Matthias Rarey
FastGrow: on-the-fly growing and its application to DYRK1A. J. Comput. Aided Mol. Des. 36 (9) (2022)
Louis Bellmann, Patrick Penner, Marcus Gastreich, Matthias Rarey
Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs. J. Chem. Inf. Model. 62 (3) (2022)
Patrick Penner, Virginie Y. Martiny, Arnaud Gohier, Marcus Gastreich, Pierre Ducrot, David Brown, Matthias Rarey
Shape-Based Descriptors for Efficient Structure-Based Fragment Growing. J. Chem. Inf. Model. 60 (12) (2020)
Nadine Schneider, Sally A. Hindle, Gudrun Lange, Robert Klein, Jürgen Albrecht, Hans Briem, Kristin Beyer, Holger Claußen, Marcus Gastreich, Christian Lemmen, Matthias Rarey
Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function. J. Comput. Aided Mol. Des. 26 (6) (2012)
Carsten Detering, Holger Claussen, Marcus Gastreich, Christian Lemmen
KnowledgeSpace - a publicly available virtual chemistry space. J. Cheminformatics 2 (S-1) (2010)
Marcus Gastreich, Markus Lilienthal, Hans Briem, Holger Claussen
Ultrafast de novo docking combining pharmacophores and combinatorics. J. Comput. Aided Mol. Des. 20 (12) (2006)
Patrick C. Fricker, Marcus Gastreich, Matthias Rarey
Automated Drawing of Structural Molecular Formulas under Constraints. J. Chem. Inf. Model. 44 (3) (2004)
Marcus Gastreich, Christel M. Marian
Ab initio prediction of 15N-NMR chemical shift in -boron nitride based on an analysis of connectivities. J. Comput. Chem. 19 (7) (1998)