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Journal of Chemical Information and Modeling|August 26, 2011
DSX: a knowledge-based scoring function for the assessment of protein-ligand complexesGerd Neudert, Gerhard KlebeBioinformatics (Oxford, England)|February 22, 2011
fconv: Format conversion, manipulation and feature computation of molecular dataGerd Neudert, Gerhard KlebeChemmedchem|January 4, 2012
Experimental and computational active site mapping as a starting point to fragment-based lead discoveryJürgen Behnen, Helene Köster, Gerd Neudert, et al.Chemmedchem|November 7, 2009
How to replace the residual solvation shell of polar active site residues to achieve nanomolar inhibition of tRNA-guanine transglycosylaseTina Ritschel, Philipp C Kohler, Gerd Neudert, et al.Chemmedchem|December 25, 2014
The use of thermodynamic and kinetic data in drug discovery: decisive insight or increasing the puzzlement?Gerhard KlebeDrug Discovery Today. Technologies|July 2, 2014
Lead identification in post-genomics: computers as a complementary alternativeGerhard KlebeNature Reviews. Drug Discovery|January 24, 2015
Applying thermodynamic profiling in lead finding and optimizationGerhard KlebeJournal of Medicinal Chemistry|February 17, 2026
Thermodynamic Data Remain a Hot Tip for Decoding Binding Affinity and Water Impact on Protein-Ligand Complex Formation to Assist Lead OptimizationGerhard KlebeDrug Discovery Today|February 2, 2019
Broad-scale analysis of thermodynamic signatures in medicinal chemistry: are enthalpy-favored binders the better development option?Gerhard KlebeDrug Discovery Today|June 24, 2006
Virtual ligand screening: strategies, perspectives and limitationsGerhard KlebePageof 25