Klebe, Gerhard

Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.

Baum, B., Muley, L., Smolinski, M., Heine, A., Hangauer, D., & Klebe, G. (2010) · Journal of Molecular Biology

thermodynamics and calorimetric analysesComputational Drug Discovery Methods

Cited by 157

Molecular Docking Screens Using Comparative Models of Proteins

Fan, H., Irwin, J. J., Webb, B. M., Klebe, G., Shoichet, B. K., & Sali, A. (2009) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 135

Paying the Price of desolvation in solvent-exposed protein pockets: impact of distal solubilizing groups on affinity and binding thermodynamics in a series of thermolysin inhibitors.

Cramer, J., Krimmer, S. G., Heine, A., & Klebe, G. (2017) · Journal of Medicinal Chemistry

thermodynamics and calorimetric analysesComputational Drug Discovery Methods

Cited by 50

Of Problems and Opportunities – How to Treat and How to Not Treat Crystallographic Fragment-Screening Data

Weiss, M. S., Wollenhaupt, J., Correy, G. J., Fraser, J. S., Heine, A., Klebe, G., Krojer, T., Thunnissen, M., & Pearce, N. M. (2022) · Protein Science

Enzyme Structure and FunctionCrystal structures of chemical compounds

Cited by 13

Of problems and opportunities—How to treat and how to not treat crystallographic fragment screening data

Weiss, M. S., Wollenhaupt, J., Correy, G. J., Fraser, J. S., Heine, A., Klebe, G., Krojer, T., Thunissen, M., & Pearce, N. M. (2022) · Protein Science

Enzyme Structure and FunctionCrystal structures of chemical compounds

Cited by 13