Search Results - "Krotzky, Timo"

One Question, Multiple Answers: Biochemical and Biophysical Screening Methods Retrieve Deviating Fragment Hit Lists by Schiebel, Johannes, Radeva, Nedyalka, Köster, Helene, Metz, Alexander, Krotzky, Timo, Kuhnert, Maren, Diederich, Wibke E., Heine, Andreas, Neumann, Lars, Atmanene, Cedric, Roecklin, Dominique, Vivat-Hannah, Valérie, Renaud, Jean-Paul, Meinecke, Robert, Schlinck, Nina, Sitte, Astrid, Popp, Franziska, Zeeb, Markus, Klebe, Gerhard

“…Fragment‐based lead discovery is gaining momentum in drug development. Typically, a hierarchical cascade of several screening techniques is consulted to…”
Get full text

Acceleration of Binding Site Comparisons by Graph Partitioning by Krotzky, Timo, Klebe, Gerhard

“…The comparison of protein binding sites is a prominent task in computational chemistry and has been studied in many different ways. For the automatic detection…”
Get full text

Large-Scale Mining for Similar Protein Binding Pockets: With RAPMAD Retrieval on the Fly Becomes Real by Krotzky, Timo, Grunwald, Christian, Egerland, Ute, Klebe, Gerhard

“…Determination of structural similarities between protein binding pockets is an important challenge in in silico drug design. It can help to understand…”
Get full text

Extraction of Protein Binding Pockets in Close Neighborhood of Bound Ligands Makes Comparisons Simple Due to Inherent Shape Similarity by Krotzky, Timo, Rickmeyer, Thomas, Fober, Thomas, Klebe, Gerhard

“…Methods for comparing protein binding sites are frequently validated on data sets of pockets that were obtained simply by extracting the protein area next to…”
Get full text

A new method for rapid comparison of protein binding pockets by capturing spatial distributions by Krotzky, Timo, Klebe, Gerhard

“…Doc number: P45…”
Get full text

Extended Graph-Based Models for Enhanced Similarity Search in Cavbase by Krotzky, Timo, Fober, Thomas, Hullermeier, Eyke, Klebe, Gerhard

“…To calculate similarities between molecular structures, measures based on the maximum common subgraph are frequently applied. For the comparison of protein…”
Get full text

Extended graph-based models for enhanced similarity retrieval in Cavbase by Krotzky, Timo, Fober, Thomas, Mernberger, Marco, Klebe, Gerhard, Hüllermeier, Eyke

“…Doc number: P29…”
Get full text