Applications of
Cheminformatics & Chemical Modelling
to Drug Discovery
ChemAxon



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Miklos Vargyas Miklos Vargyas, Chemaxon,
Screening a Virtual Compound Space
Szabolcs Csepregi Szabolcs Csepregi, Chemaxon, JChem AnalogMaker: A computer program for generating novel, targeted and synthetically feasible lead molecules

ChemAxon is a leader in providing Java based chemical software development platforms and custom development services for the biotechnology and pharmaceutical industries.
ChemAxon has developed several tools for chemical communication, structure database handling and searching and drug discovery:

• Marvin; a collection of Java tools for drawing and displaying chemical structures, substructures and reactions and includes plug-ins to predict physico-chemical characteristics such as pKa, logP and logD.
• JChem Base; a Java tool for the development of applications that allow for the search of mixed chemical structure and non-structural data and can integrate a variety of database systems (Oracle, SQL, Access, etc) with web interfaces. JChem Base also integrates - ChemAxon's other chemistry and drug discovery tools.
• JChem Cartridge for Oracle; to access many JChem functions, such as structure searching or property predictions from within Oracle's SQL
• Screen; virtual screening based on pharmacophore or chemical fingerprints or other descriptors.
• Standardizer; structure canonization tool converting molecules from different formats into standard representational forms.
• Reactor; enumeration of reaction products from reaction equations and reactants.
• Synthesizer; extends Reactor to perform multi-step reactions and explore and specify combinatorial chemistry libraries.
• Fragmenter; generating building blocks based on user defined and default (Recap) rules.
• JKlustor; clustering and diversity calculations based on molecular fingerprints or other properties

News and Announcements
Advanced Training Week
Drug Discovery Design & Planning Methods
Oxford, 21-25 Jul. 2008
InterAction Meetings 2008
Advances in Drug Discovery Informatics
Philadelphia, 14-17 Oct. 2008
InnovationWell
InnovationWell Workshops
Virtual Proceedings for Members
eCheminfo 2005 InterAction Meeting
eCheminfo 2004 Conference
Featured Talks for Visitors
Open Archives as a Route for the Capture, Dissemination and Access to Chemical Information – Simon Coles, University of Southampton
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