Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist. - Matthias Rupp; Timon Schroeter; Ramona Steri; Ewgenij Proschak; Katja Hansen; Heiko Zettl; Oliver Rau; Manfred Schubert-Zsilavecz; Klaus-Robert Müller; Gisbert Schneider (J. Cheminformatics, 2010)

DOGS: Reaction-Driven de novo Design of Bioactive Compounds. - Markus Hartenfeller; Heiko Zettl; Miriam Walter; Matthias Rupp; Felix Reisen; Ewgenij Proschak; Sascha Weggen; Holger Stark; Gisbert Schneider (PLoS Comput. Biol., 2012)