products

The Mesa Software Suite

Here are the modules that we offer in cheminformatics:

Fingerprint Module

320 MDL keys 2D fingerprinting - As published by MDL in JCICS
Uses OEChem from OpenEye Scientific Software
Fingerprint Theory Manual

Grouping Module or Grouping Module in VisiQuest

ChemTattoo Module

Generate Modal ("Common Feature") Fingerprints

Modal Fingerprint Statistics

Common features, MACCS key counts, and atom counts are identified, with bond and atom coloring depiction information output. Depict the structural commonalities of compound sets through Openeye's Ogham or ChemAxon's Marvin Tools.

Soon to be released:

SAESAR: Shape and Electrostatics with Structure Activity Relationship. June 2006

ChemVC: Cheminformatics Virtual Classroom. December 2006.

Note: Clustering tools can use dissimilarity matrices generated via non-binary measures and descriptors. Nor are the tools restricted to clustering chemical data. These tools can be used with other applications with binary data or real valued data. For example, presently, an academic user is using the asymmetric clustering tools for analysis of Financial Service Industry data. (See: Incorporating sequential information into traditional classification models by using an element/position-sensitive SAM, Anita Prinzie and Dirk Van den Poel, April, 2005. Available online at Decision Support Systems.)

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