Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

Christina Schindler, Hannah M. Baumann, Andreas Blum, +34

Journal of Chemical Information and Modeling

Site-Specific Conjugation of Native Antibodies Using Engineered Microbial Transglutaminases

Stephan Dickgießer, Marcel Rieker, Dirk Mueller-Pompalla, +12

Bioconjugate Chemistry

Structure-guided fragment-based in silico drug design of dengue protease inhibitors

Tim Knehans, Andreas Schüller, Danny N.P. Doan, +6

Journal of Computer-Aided Molecular Design

Combinatorial ChemistryMedicinal ChemistryAntiviral CompoundBiochemistryNatural Sciences +7

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

Christina Schindler, H Baumann, Andreas Blum, +34

Drug TargetEngineeringHit IdentificationBiochemistryMedicine +12

Concurrent Cooperativity and Substrate Inhibition in the Epoxidation of Carbamazepine by Cytochrome P450 3A4 Active Site Mutants Inspired by Molecular Dynamics Simulations

Christian S. G. Müller, Tim Knehans, Dmitri R. Davydov, +5

Biochemistry

Active Site MutantsMolecular BiologyChemical BiologyRedox BiologyMedicinal Chemistry +15

Discovery of a Locally and Orally Active CXCL12 Neutraligand (LIT-927) with Anti-inflammatory Effect in a Murine Model of Allergic Airway Hypereosinophilia

Pierre Regenass, Dayana Abboud, François Daubeuf, +17

Journal of Medicinal Chemistry

AsthmaAnti-inflammatory EffectImmunologyPyrimidinone 57Pharmacotherapy +17

Experimental and Computational Study of BODIPY Dye-Labeled Cavitand Dynamics

Igor Pochorovski, Tim Knehans, Daniel Nettels, +5

Journal of the American Chemical Society

CavitationComputational StudySingle Molecule BiophysicsEngineeringCavitating Flow +13

An ABSINTH-Based Protocol for Predicting Binding Affinities between Proteins and Small Molecules

Jean‐Rémy Marchand, Tim Knehans, Amedeo Caflisch, +1

Journal of Chemical Information and Modeling

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

Christina Schindler, H Baumann, Andreas Blum, +34

Drug TargetEngineeringHit IdentificationBiochemistryMedicine +12