Ab initio prediction of 15N-NMR chemical shift in -boron nitride based on an analysis of connectivities. - Marcus Gastreich; Christel M. Marian (J. Comput. Chem., 1998)

Werkzeuge zur Modellierung von Siliciumbornitrid-Keramiken - Entwicklung von Mehrkörperpotenzialen und Berechnungen zur NMR-chemischen Verschiebung. - Marcus Gastreich (GMD, 2002)

Automated Drawing of Structural Molecular Formulas under Constraints. - Patrick C. Fricker; Marcus Gastreich; Matthias Rarey (J. Chem. Inf. Model., 2004)

Ultrafast de novo docking combining pharmacophores and combinatorics. - Marcus Gastreich; Markus Lilienthal; Hans Briem; Holger Claussen 002 (J. Comput. Aided Mol. Des., 2006)

KnowledgeSpace - a publicly available virtual chemistry space. - Carsten Detering; Holger Claussen 002; Marcus Gastreich; Christian Lemmen (J. Cheminformatics, 2010)

Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function. - Nadine Schneider; Sally A. Hindle; Gudrun Lange; Robert Klein; Jürgen Albrecht; Hans Briem; Kristin Beyer; Holger Claußen 002; Marcus Gastreich; Christian Lemmen; Matthias Rarey (J. Comput. Aided Mol. Des., 2012)

Shape-Based Descriptors for Efficient Structure-Based Fragment Growing. - Patrick Penner; Virginie Y. Martiny; Arnaud Gohier; Marcus Gastreich; Pierre Ducrot; David Brown; Matthias Rarey (J. Chem. Inf. Model., 2020)

FastGrow: on-the-fly growing and its application to DYRK1A. - Patrick Penner; Virginie Y. Martiny; Louis Bellmann; Florian Flachsenberg; Marcus Gastreich; Isabelle Theret; Christophe Meyer; Matthias Rarey (J. Comput. Aided Mol. Des., 2022)

Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs. - Louis Bellmann; Patrick Penner; Marcus Gastreich; Matthias Rarey (J. Chem. Inf. Model., 2022)