Hans‐Peter Buchstaller

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

Christina Schindler, Hannah M. Baumann, Andreas Blum et al. · Journal of Chemical Information and Modeling · 2020 · 311 citations

Pharmacy, Chemistry, Medicinal Chemistry +14

Protein conformational flexibility modulates kinetics and thermodynamics of drug binding

Marta Amaral, Daria B. Kokh, Jörg Bomke et al. · Nature Communications · 2017 · 297 citations · Full text

Life Sciences, Biophysics, Pharmacology +16

Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations

Daria B. Kokh, Marta Amaral, Joerg Bomke et al. · Journal of Chemical Theory and Computation · 2018 · 270 citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +15

The discovery and optimization of hexahydro-2H-pyrano[3,2-c]quinolines (HHPQs) as potent and selective inhibitors of the mitotic kinesin-5

Kai Schiemann, Dirk Finsinger, Frank T. Zenke et al. · Bioorganic & Medicinal Chemistry Letters · 2010 · 63 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +14

A novel tankyrase inhibitor, MSC2504877, enhances the effects of clinical CDK4/6 inhibitors

Malini Menon, Richard Elliott, Leandra Bowers et al. · Scientific Reports · 2019 · 61 citations · Full text

Medicine, Oncology, Pharmacology +16