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Molecular Informatics|August 5, 2016
Acceleration of Binding Site Comparisons by Graph PartitioningTimo Krotzky, Gerhard KlebeJournal of Chemical Information and Modeling|October 28, 2014
Extraction of protein binding pockets in close neighborhood of bound ligands makes comparisons simple due to inherent shape similarityTimo Krotzky, Thomas Rickmeyer, Thomas Fober, et al.Journal of Chemical Information and Modeling|December 5, 2014
Large-scale mining for similar protein binding pockets: with RAPMAD retrieval on the fly becomes realTimo Krotzky, Christian Grunwald, Ute Egerland, et al.IEEE/ACM Transactions on Computational Biology and Bioinformatics|September 11, 2015
Extended Graph-Based Models for Enhanced Similarity Search in CavbaseTimo Krotzky, Thomas Fober, Eyke Hüllermeier, 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