ChemAxon releases JChem 2.0 and new tools for pharmacophore screening, structure standardization, RECAP fragmentation, reaction modeling and metabolite prediction.

news · 15 years ago

May 7th, 2003, Budapest, Hungary: ChemAxon, a software solutions provider for biotechnology, today announced the release of JChem 2.0, the latest version of the Java database engine enabling chemical communication across networks. The release also sees the addition of five powerful tool sets for harmacophore screening, structure standardization, RECAP fragmentation, reaction modeling and metabolite prediction.

As the first commercially available Java chemical database manager, JChem opened the door to powerful web based chemical storage and network communication. By supporting chemical structure storage and retrieval, substructure and similarity searching in various relational databases, such as Oracle and MySQL, JChem deployment has been extensive and rapid.

This 2.0 release improves JChemBase performance and introduces support of reaction databases and expands the JChem family application areas with new tool classes, including:

  • Screen is a comprehensive HTS suite that works with files and structure databases and features various models for the similarity analysis of molecules and pharmacophore hypotheses. The pharmacophore mapping tool offers customizable pharmacophore models as well as an optimizer to find the 'best' screening metrics and parameter sets.
  • Standardizer is a structure canonicalization tool converting molecules from different sources into standard representation forms. The tool can automate the identification of mesomers and tautomers and can be used for counter-ion removal.
  • Reactor is a platform for performing combinatorial chemical reactions by processing reactants to products according to generic reaction equations. The tool evaluates Chemical Terms containing complex chemical expressions built from structural and reactivity conditions for lead discovery.
  • Fragmenter uses the RECAP method to create building blocks by fragmenting larger molecules. The tool is particularly relevant for generating analogues of biologically active compounds for lead discovery.
  • Metabolizer is a metabolism simulation application which combines molecule transformation reactions to produce all possible metabolites of a given compound or compound database. The resulting set can be used during ADME evaluation phases or as a route to identify prodrugs.

This current release includes the latest Marvin software. Marvin is a collection of Java tools for drawing and displaying chemical structures, substructures and reactions and includes plug-ins to predict physicochemical characteristics such as pKa, logP and logD.

About ChemAxon
ChemAxon is a leader in providing Java based chemical software development platforms for the biotechnology and pharmaceutical industries. By focusing upon active interaction with users and core portability, ChemAxon creates powerful, cost effective cross platform solutions and programming interfaces to power modern cheminformatics and chemical communication.

For further information please contact: Alex Allardyce, Director of Communications on: +361 453 2660 or moc.noxamehc@aa.