Graph kernels for chemoinformatics – a critical discussion

Por Rupp, Matthias
Publicado em 2011

Modeling of molecular atomization energies using machine learning

Por Rupp, Matthias, Tkatchenko, Alexandre, Müller, Klaus-Robert, von Lilienfeld, O Anatole
Publicado em 2012

Quantum chemistry structures and properties of 134 kilo molecules

Por Ramakrishnan, Raghunathan, Dral, Pavlo O., Rupp, Matthias, von Lilienfeld, O. Anatole
Publicado no Sci Data (2014)

OCHEM - on-line CHEmical database & modeling environment

Por Novotarskyi Sergii, Sushko Iurii, Körner R, Kumar Anil, Rupp Matthias, Prokopenko VV, Tetko Igor
Publicado em 2010-05-01

OCHEM - on-line CHEmical database & modeling environment

Por Novotarskyi, Sergii, Sushko, Iurii, Körner, R, Kumar, Anil Pandey, Rupp, Matthias, Prokopenko, VV, Tetko, Igor
Publicado em 2010

Spherical Harmonics Coefficients for Ligand-Based Virtual Screening of Cyclooxygenase Inhibitors

Por Wang, Quan, Birod, Kerstin, Angioni, Carlo, Grösch, Sabine, Geppert, Tim, Schneider, Petra, Rupp, Matthias, Schneider, Gisbert
Publicado em 2011

Machine Learning Estimates of Natural Product Conformational Energies

Por Rupp, Matthias, Bauer, Matthias R., Wilcken, Rainer, Lange, Andreas, Reutlinger, Michael, Boeckler, Frank M., Schneider, Gisbert
Publicado em 2014

DOGS: Reaction-Driven de novo Design of Bioactive Compounds

Por Hartenfeller, Markus, Zettl, Heiko, Walter, Miriam, Rupp, Matthias, Reisen, Felix, Proschak, Ewgenij, Weggen, Sascha, Stark, Holger, Schneider, Gisbert
Publicado em 2012

Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist

Por Rupp, Matthias, Schroeter, T, Steri, R, Proschak, Ewgenij, Hansen, K, Zettl, H, Rau, O, Schubert-Zsilavecz, M, Müller, K-R, Schneider, Gisbert
Publicado em 2010

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Por Sushko, Iurii, Novotarskyi, Sergii, Körner, Robert, Pandey, Anil Kumar, Rupp, Matthias, Teetz, Wolfram, Brandmaier, Stefan, Abdelaziz, Ahmed, Prokopenko, Volodymyr V., Tanchuk, Vsevolod Y., Todeschini, Roberto, Varnek, Alexandre, Marcou, Gilles, Ertl, Peter, Potemkin, Vladimir, Grishina, Maria, Gasteiger, Johann, Schwab, Christof, Baskin, Igor I., Palyulin, Vladimir A., Radchenko, Eugene V., Welsh, William J., Kholodovych, Vladyslav, Chekmarev, Dmitriy, Cherkasov, Artem, Aires-de-Sousa, Joao, Zhang, Qing-You, Bender, Andreas, Nigsch, Florian, Patiny, Luc, Williams, Antony, Tkachenko, Valery, Tetko, Igor V.
Publicado em 2011