JKlustor
Presentation by et al, Szilárd Dóránt · December 2008
This presentation gives a thorough overview about the component collection that allows you to get access to all ChemAxon tools from Pipeline Pilot. In the introduction part the basic quick facts are provided about the collection.
Full abstractPresentation by Miklós Vargyas, Judit Papp, Ferenc Csizmadia, Szabolcs Csepregi, Ákos Papp, Péter Vadász · June 2008
Clustering chemical structures is a widely used method in various phases of the drug discovery process. Possible applications range from clustering virtual hit sets consisting of 1000’s of structures to clustering million member compound libraries.
Full abstractPresentation by Miklós Vargyas, Judit Papp, Ferenc Csizmadia, Szabolcs Csepregi, Alex Allardyce, Péter Vadász · September 2006
Clustering chemical structures is a widely used method in various phases of the drug discovery process. Possible applications range from clustering virtual hit sets consisting of 1000’s of structures to clustering million member compound libraries.
Full abstractPresentation by András Borosy, Ferenc Csizmadia, András Volford · July 2001
To support clustering, new software called JKlustor has been developed as an add-on module for ChemAxon’s chemical database handling system, JChem. The application can generate 2D hashed fingerprints for molecules, but real number descriptors may also be used during the calculation. The clustering process applies a version of the Jarvis-Patrick method (Jarp), which is based on variable-length neighbor lists. In the case of fingerprint input, the measure of similarity is the Tanimoto coefficient. Another clustering module, applying Ward’s minimum variance method and using Murtagh’s reciprocal nearest neighbor (RNN) algorithm as a heuristic, is also introduced.
EuroCombi-1, First Symposium of the European Society of Combinatorial Science, Budapest, July 1-5, 2001
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