DOGS: Reaction-Driven de novo Design of Bioactive Compounds

Markus Hartenfeller, Heiko Zettl, Miriam Walter, +6

PLoS Computational Biology

Distinct Roles of Secreted HtrA Proteases from Gram-negative Pathogens in Cleaving the Junctional Protein and Tumor Suppressor E-cadherin

Benjamin Hoy, Tim Geppert, Manja Boehm, +8

Journal of Biological Chemistry

Protein SecretionProtein FunctionSignal TransductionMedicineSecreted Htra +10

Linking Phenotypes and Modes of Action Through High-Content Screen Fingerprints

Felix Reisen, Amélie Sauty De Chalon, Martin Pfeifer, +3

Assay and Drug Development Technologies

EngineeringHit IdentificationBiometricsDermatoglyphicMolecular Biology +24

Phenotype-based high-content chemical library screening identifies statins as inhibitors of in vivo lymphangiogenesis

Martin Michael Peter Schulz, Felix Reisen, Silvana Zgraggen, +6

Proceedings of the National Academy of Sciences

Reaction-Driven <i>De Novo</i> Design, Synthesis and Testing of Potential Type II Kinase Inhibitors

Gisbert Schneider, Tim Geppert, Markus Hartenfeller, +9

Future Medicinal Chemistry

Benchmarking of Multivariate Similarity Measures for High-Content Screening Fingerprints in Phenotypic Drug Discovery

Felix Reisen, Xian Zhang, Daniela Gabriel, +1

SLAS DISCOVERY

EngineeringHit IdentificationPhenotypic Drug DiscoveryPhenotype IdentificationMultivariate Similarity Measures +22

Inhibiting Helicobacter pylori HtrA protease by addressing a computationally predicted allosteric ligand binding site

Anna Maria Perna, Felix Reisen, Thomas P. Schmidt, +7

Chemical Science

Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors

Jens Kunze, Nickolay Todoroff, Petra Schneider, +7

Journal of Chemical Information and Modeling

Drug TargetMolecular BiologyAllosteric InhibitorsTransient Surface CavitiesHiv-1 Protease +16

Discovery and Biological Evaluation of a Novel Class of Dual Microsomal Prostaglandin E₂Synthase-1/5-lipoxygenase Inhibitors Based on 2-[(4,6-Diphenethoxypyrimidin-2-yl)thio]hexanoic Acid

Martina Hieke, Christine Greiner, Michaela Dittrich, +4

Journal of Medicinal Chemistry

Molecular PharmacologyPharmaceutical ScienceAnti-inflammatoryBiochemistry2-Benzylhexanoic Acids +11

Self-Organizing Fuzzy Graphs for Structure-Based Comparison of Protein Pockets

Felix Reisen, Martin Weisel, Jan M. Kriegl, +1

Journal of Proteome Research

Pocket FrameworksEngineeringMolecular BiologyBiological NetworkBiostatistics +16