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Computational Chemistry & Molecular Modeling
- Accord SDK
- Synopsys Scientific Systems Limited: Chemistry software and database solutions for the international research community in pharmaceuticals, agrochemical biotechnology and fine chemicals industries.
- Description: The Accord Software Development Kit (SDK) provides reusable chemical components which developers and power users can use to assemble chemical and combichem application solutions.
- AMPAC with Graphical User Interface
- Semichem: Semiempirical and QSAR computational chemistry solutions along with visualization software to enhance the use of our products.
- Description: AMPAC with Graphical User Interface is a modern quantum mechanical package including several semiempirical methods along with an extensive set of tools to study molecular structure and chemical reactions. Also included is a graphical interface that constructs input files and examines results.
- bioSCOUT
- LION Bioscience AG: LION Bioscience AG is a leading genomics and information technology company, pioneering
the field of i-biology for supporting Life Science research. Founded in 1997, the company has more than 150 employees, with headquarters in Heidelberg, Germany, and subsidiaries in
Cambridge, UK and Cambridge, Mass. The company leverages its core competencies in
information technology and genomics to accelerate and improve the discovery efforts of its
partners.
To date, LION AG has established several alliances in genomics and informatics with leading Life Science research companies
- Description: bioSCOUT? automates the comprehensive analysis of your genes of interest, accelerating theprediction of function and the generation of biological knowledge.
- CODESSA
- Semichem: Semiempirical and QSAR computational chemistry solutions along with visualization software to enhance the use of our products.
- Description: CODESSA is an advanced QSAR/QSPR package that will compute over 500 chemically meaningful descriptors from information generated by a quantum mechanical package such as AMPAC. This allows researchers to tie experimental information to computational results for real-life answers.
- Constrained Maximum Likelihood - CML
- Aptech Systems, Inc.: Developer of mathematical analysis software used in Statistics, Finance, Engineering, Biometrics, Physics, Econometrics, and Operations Research
- Description: CML solves the general maximum likelihood problem including linear and
nonlinear, equality and inequality constraints on parameters using the
Sequential Quadratic Programming method.
- CurveFit
- Aptech Systems, Inc.: Developer of mathematical analysis software used in Statistics, Finance, Engineering, Biometrics, Physics, Econometrics, and Operations Research
- Description: Nonlinear curve fitting - Given data and a procedure for computing the function, CurveFit will find a best fit of the data to the function in the least squares sense.
- Daylight Java Grins
- Daylight Chemical Information Systems, Inc.: Software manufacturer of applications and toolkits for chemical information processing, including structural entry, display, distributed data storage, retrieval, and searching.
- Description: A Java-based chemical editor for generating SMILES from sketched molecules and reactions
- Molecular Operating Environment
- Chemical Computing Group Inc.: The developer/supplier of the next generation molecular computating system and the only true cross-platform softwares for chemical visualization and analysis.
- Description: The next generation molecular computing system and the only true cross-platform software system for chemical visualization, simulation and analysis.
- MONOMER ToolKit
- Daylight Chemical Information Systems, Inc.: Software manufacturer of applications and toolkits for chemical information processing, including structural entry, display, distributed data storage, retrieval, and searching.
- Description: Support for processing chemical structures, mixtures, and patterns at the monomer-level
- MOPAC2000
- Stewart Computational Chemistry: Software consultant to Fujitsu
- Description: Computational Chemistry modelling software.
- MOPAC2000
- Stewart Computational Chemistry: Software consultant to Fujitsu
- Description: Computational Chemistry modelling software.
- PCModels; ClogP and CMR
- Daylight Chemical Information Systems, Inc.: Software manufacturer of applications and toolkits for chemical information processing, including structural entry, display, distributed data storage, retrieval, and searching.
- Description: ClogP estimates the octanol/water partition coefficient of a compound given its structure.
- RS3 Discovery
- Oxford Molecular Group plc: Oxford Molecular is a worldwide provider of information technology and drug discovery research services to the pharmaceutical, biotechnology and chemical industries. Headquartered in Oxford, England, the company also has operations in eight U.S. cities as well as sales offices and agents around the world.
The company's Software Solutions Division supplies desktop and enterprise-wide products that support research across the entire discovery process, including target identification, lead identification and optimization, molecular modeling and physico-chemical property prediction.
Oxford Molecular's drug Discovery Solutions Division offers an integrated, highly cost-effective service for accelerating drug discovery utilizing teams of experienced pharmaceutical researchers who use
state-of-the-art technologies to develop novel targets and advanced screening capabilities, design novel active compounds, and synthesize high quality compounds using combinatorial chemistry.
- Description: RS3 Discovery is a research information management system for storing, searching, and retrieving chemical structures, chemical and biological properties, experimental data and registration information.
- RS3 Discovery HTS
- Oxford Molecular Group plc: Oxford Molecular is a worldwide provider of information technology and drug discovery research services to the pharmaceutical, biotechnology and chemical industries. Headquartered in Oxford, England, the company also has operations in eight U.S. cities as well as sales offices and agents around the world.
The company's Software Solutions Division supplies desktop and enterprise-wide products that support research across the entire discovery process, including target identification, lead identification and optimization, molecular modeling and physico-chemical property prediction.
Oxford Molecular's drug Discovery Solutions Division offers an integrated, highly cost-effective service for accelerating drug discovery utilizing teams of experienced pharmaceutical researchers who use
state-of-the-art technologies to develop novel targets and advanced screening capabilities, design novel active compounds, and synthesize high quality compounds using combinatorial chemistry.
- Description: A complete data management system designed to assist chemists and biologists in biotechnology and pharmaceutical companies to track high-throughput screening and other elements of the smallmolecule research process.
- SpecInfo
- Chemical Concepts GmbH: Chemical Concepts GmbH, a wholly-owned subsidiary of John Wiley & Sons, Inc., is the leading supplier of software packages for interpreting and archiving spectroscopic data.
- Description: SpecInfo is the premier software package for interpreting and archiving spectroscopic data.
- SPS Parallel Phrap
- Southwest Parallel Software: SPSoft develops high-performance bioinformatics application software. Our products include parallel versions of Phrap, Swat, and Cross_match.
- Description: SPS Phrap is a parallel and optimized implementation of Phil Green's, University of Washington, Phrap program.
- The Chemkin Collection
- Reaction Design: Reaction Design develops and markets simulation software that optimizes chemistry-based processes for profitability and environmental compliance in the mocroelectronics, combustion and chemical industries.
- Description: The Chemkin Collection simulates gas phase and gas surface chemical reactions in a process environment including transport effects. Applications include specific combustion and microelctronic reactor systems.
- Trackball Widget
- Daylight Chemical Information Systems, Inc.: Software manufacturer of applications and toolkits for chemical information processing, including structural entry, display, distributed data storage, retrieval, and searching.
- Description: Trackball Widget is a portable XView display interface which allows users to view and rotate small molecule conformations in 3-D with color and depth cueing.
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