Home > Search Results: keywords:"chemická informatika"
Search:
Search Tips :: Advanced Search
Search collections:
Sort by: Display results: Output format:
National Repository of Grey Literature 2 records found  Search took 0.01 seconds. 
Platform for benchmarking efficiency of molecular similarities
 Patík, Vladimír ; Škoda, Petr (advisor) ; Krivák, Radoslav (referee)
In the bachelor thesis I designed and developed a platform for testing of the ligand-based virtual screening (LBVS) methods, which allows communication via web sites, running tests on the Metacentrum infrastructure or remote computers for speeding up the processing of tests, adding own data-sets and LBVS methods. Several basic methods are attached to the program and two packages of basic datasets can be downloaded from the Internet sources mentioned in the text. The use of the platform has been verified in two exemplary use cases. The first goal was to replicate and verify the accuracy of the published experiment. The second example was the comparison of method based on the count of atoms in molecule with the RDKit library methods. 1
Detailed record
Graph-based molecular representation and its utilization in virtual screening
 Šťastná, Aneta ; Hoksza, David (advisor) ; Kopecký, Michal (referee)
Graphs are natural way of representing molecules. However, graph representations and algorithms are not being used for finding similarity of molecules in virtual screening. In this work we test the graph-based methods in ligand-based virtual screening. The similarity of molecular graphs is determined by maximum common subgraph and graph edit distance. We use implementations fmcs from chemoinformatic library RDKit for maximum common subgraph and GraphMatchingToolkit from K.Riesen to determine graph edit distance. We have found suitable combinations of parameters for aplication in ligand-based virtual screening. The results suggest that performance of graph based methods is comparable to the state-of-the-art methods.
Detailed record

Interested in being notified about new results for this query?
Subscribe to the RSS feed.
Digital Repository :: Search :: Submit :: Personalize :: Help
Powered by Invenio v1.1.2
Maintained by admin.invenio@techlib.cz
This site is also available in the following languages:
Česky  English