Why not Payday Loans Enjoy a Little Spontaneity
Text Size

Flag RussiaFlag Usa

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 leading edge cross platform solutions to power modern cheminformatics and chemical communication.

An implementation of ChemAxon software:
TimTec Structure Search

Marvin
Marvin is a collection of Java tools for drawing, displaying and characterizing chemical structures, substructures and reactions.

Tool Usage
Marvin Applets
 Tools for building chemical web pages, which are compatible with most browsers (Internet Explorer, Netscape, Mozilla, Opera, etc.) and have two GUIs: AWT and Swing. They offer access from/to JavaScript and are customizable by applet parameters.
Marvin Beans
 A set of classes for building applications. It provides an API with low and high level classes, and JavaBeans. Marvin Beans support copy and paste to/from several other structure handling software, import/export various formats (SMILES, Molfile, SDfile, etc.), and can generate images (PNG, JPG, SVG, etc.)
MarvinSketch/MarvinView
 Applications for end users which are built from Marvin Beans. MarvinSketch is a tool for drawing molecules/reactions. MarvinView displays a set of structures.

Calculator Plugins
Calculator Plugins are an open technology, custom chemical calculation platform for Marvin and other JChem tools. To try out our plugins please visit our unlimited predictions implementation.

Currently available tools include:

 

  • pKa
  • logP, logD
  • polar surface area (PSA)
  • charge distribution
  • polarizability prediction

 

 

  • H-bond aceptor/donor
  • major microspecies
  • reactivity
  • refractivity
  • elemental analysis

 

JChem Base
JChem Base is a Java tool for the development of applications that allow for the search of mixed structural and non-structural data.
JChem Base can also integrate a variety of database systems (Oracle, MS SQL Server, DB2, Access, etc) with web interfaces and offers fast substructure, similarity, and exact search engine using 2D hashed fingerprints. Structures are stored in database tables. Structural and non-structural data can be combined. SDF, SMILES, etc. can be imported and exported. The system includes Marvin, a Java based chemical editor and viewer.
  • Graph based topology search algorithm
  • Fingerprint-based database search accelerator technology
  • Pharmacophore fingerprint search technology
  • Advanced query features;
    • exact structure and substructure matching
    • generic query atoms
    • SMARTS query property support
    • R-group query expressions
    • reaction queries
    • stereo specific structure and reaction specifications

JChem Cartridge
Using the JChem Cartridge for Oracle the user can access many JChem functions, such as structure searching or property predictions, are available from within Oracle's SQL.

Standardizer
Standardizer is a structure canonization tool in JChem for converting molecules from different sources into standard representational forms.

Standardizer can automate the identification of mesomers and tautomers and can be used for counter-ion removal.

  • Flexible Molecule Transformation Engine;
    • hydrogen manipulations
    • aromatic bond transformations
    • mesomers
    • tautomers
    • counter ion removal

Screen
Screen is a comprehensive HTS suite in JChem, which 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.

  • Pharmacophore Analysis;
    • customizable pharmacophore definition framework (fragment- and calculation-based solutions)
    • integration of plugins
    • supporting Chemical Terms
  • Configurable Molecule Descriptor Generation;
    • chemical topology fingerprints
    • pharmacophore topology fingerprints
    • hypothesis calculation
    • fuzzy smoothing
  • Virtual Screening;
    • dissimilarity metrics (Euclidean, Tanimoto)
    • variable metric modifiers (normalization, scaling, weighting, directing)
    • enrichment enhancement by selectivity optimizer
    • screening performance statistics

JKlustor
JKlustor is a tool of JChem for clustering, diversity calculations, and library comparisons based on molecular fingerprints and other descriptors.

JKlustor is useful in combinatorial chemistry, drug design, or other areas where a large number of compounds need to be analyzed.

Reactor
Reactor is the virtual reaction engine of Chemaxon's JChem technology.
It supports "smart" reactions (generic reaction equations combined with reaction rules) generating chemically feasible products even in batch mode. The professional version of the tool includes support for multi-step virtual synthesis and filtering of chemically feasible molecules which are not of interest.

Key features:

  • chemo-, regio- and stereoselectivity
  • main product detection
  • intramolecular reactions
  • generates an entire synthesis tree at once
  • advanced compound dispatching (complex synthesis graphs, trash)
  • database, file and memory operation modes
  • synthesis rules for each synthetic step (for on-the-fly filtering of intermediers)
  • graphical user interface for browsing the synthesis database
  • colored visualization of the original building blocks in the generated library
  • wide range of file formats supported (MOL, RXN, RDF, SMILES, SMARTS, SMIRKS)
  • rapid operation

Fragmenter
JChem's Fragmenter uses the RECAP method to create building blocks by fragmenting larger molecules.

Fragmenter is particularly relevant for generating analogues of biologically active compounds for lead discovery.

  • Customizable fragmentation rules
  • Built-in RECAP fragmentation module
  • Fragmentation information is stored with fragments
Title Filter      Display #  
# Article Title
1 Free Products from ChemAxon

Contact Us

800-574-7391
P: 302-292-8500
F: 302-292-8520
info@timtec.com

Chem-TCM is the digital database of molecules from plants used in the traditional Chinese medicine
MyriaScreen II – diversity screening library from Sigma-Aldrich and TimTec
ApexScreen is a collection of 5,040 compounds that were selected to represent the diversity of TimTec stock
innovative software packages for chemical database management, chemical web server, structure drawing, diversity analysis, clustering, HTS and combinatorial chemistry, prediction of LogP/solubility/Pk, and Spectra Management
Chemistry reagents, HPLC columns, natural compounds