SOFTWARE: ACCELRYS INC.

Accelrys Inc., a subsidiary of Pharmacopeia Inc., provides software packages for molecular modeling, drug discovery, life science, material science, combinatorial chemistry and high-throughput screening.

Accelrys offers Cerius²® for structure based design and combinatorial chemistry.

Accelry's Cerius²® version 4.5 offers many modules for a broad range of applications such as:

• C².SBF for structure-based ligand-target evaluation. For PDF info click here.
• C².LigandFit for determining active sites and performing flexible docking and scoring predictions. For more info in PDF format click here.
• C².Analog Builder for building and enumerating combinatorial chemistry libraries. For more info in PDF format click here.
• C².LibCompare for selecting and comparing combinatorial libraries in 3D. For more info in PDF format click here.
• C².QSAR+ for statistical analysis, and many more modules. For more info in PDF format click here.
• C².3DKeys for 3D pharmacophore fingerprinting.
• C².LibEngine for ultra-fast enumeration and descriptor calculation. For more info in PDF format click here.
• C².LibProfile for "drug-like" library design. For more info in PDF format click here.

For more information on Cerius²® 4.5 and all its modules click here.

Accelrys also has available Catalyst® 4.6 for pharmacophore generation, multiple molecule-conformation generation and conformation-based 3-D database search. For more information on Catalyst® and its modules click here.

For the desktop Accelrys offers its web browser-based WebLab® software.  WebLab® includes the following tools:

• WebLab® ViewerPro™ for molecular visualization, analysis, and chemical communication. For more info in PDF format click here.
• MedChem Explorer™ for database searching, property calculation, geometry optimization, conformation generation, molecular alignment, and pharmacophore model generation. For more info in PDF format click here.
• Diversity Explorer™ for library design, library specification, library visualization and array design. For more info in PDF format click here.

The Accelrys' cheminformatics software packages also include the following modules:

• Chem-X for combinatorial library design and registration. (Note: As of 31 March 2000 development for Chem-X has been discontinued, yet perpetual licenses are offered with no support for a limited period.)
• Diamond Discovery provides tools for data analysis as well as desktop applications. For more info in PDF format click here.
• DIVA for the analysis and visualization of  chemical and biological data. For more info in PDF format click here.
• OMMM (Oxford Molecular's Matrix Management software) to manage biological screening data obtained from plate-based assays. For more info in PDF format click here.
• RS³ Discovery™ for storing, searching, and retrieving chemical and biological data.
• RS³ Discovery for Excel™ to access the RS³ Discovery™ and RS³ HTS™ databases. For more info in PDF format click here.
• RS³ Discovery HTS™ to track data from High-Throughput Screening processes. For more info in PDF format click here.

Accelrys also provides software packages to help understand the relationships between chemical structure and biological behaviors and effects. The availaible QSAR modules inlcude:

• Diamond Properties®, Descriptors, Toxicology™ to calculate chemical physical properties, QSAR descriptors, and toxicology assessment, respectively. For more info in PDF format click here.
• TOPKAT® to compute and validate assessments of toxic and environmental effects of chemicals based exclusively on molecular structures. For more info in PDF format click here.
• Tsar™ is a QSAR package for library design and lead optimization to enhance activity, reduced toxicity, and improve bioavailability.
• Tsar3D™ includes Tasr™ and full 3D QSAR.

For a comprehensive list of Accelrys' Chemoinformatics software package click here.

For a comprehensive list of Accelrys' Life Science software package click here.

For a comprehensive list of Accelrys' Bioinformatics software package click here.

For a comprehensive list of Accelrys' Material Science software package click here.

For more information about Pharmacopeia Inc.'s Discovery Services here at CombiChem Lab click here.