Symyx Technologies, Inc. was a company that specialized in informatics and automation products. Symyx provided software solutions for scientific research, including Enterprise Laboratory Notebooks and products for combinatorial chemistry. The software part of the business became part of Accelrys, Inc. in 2010 and then in 2014 this company merged with Dassault Systèmes. Symyx also offered laboratory robotics systems for performing automated chemical research, which in 2010 was spun out as Freeslate, Inc.
A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures, spectra, reactions and syntheses, and thermophysical data.
Cheminformatics refers to use of physical chemistry theory with computer and information science techniques—so called "in silico" techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields. Such in silico techniques are used, for example, by pharmaceutical companies and in academic settings to aid and inform the process of drug discovery, for instance in the design of well-defined combinatorial libraries of synthetic compounds, or to assist in structure-based drug design. The methods can also be used in chemical and allied industries, and such fields as environmental science and pharmacology, where chemical processes are involved or studied.
Q-Chem is a general-purpose electronic structure package featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on various computer architectures, from laptops and regular lab workstations to midsize clusters and HPCC, using density functional and wave-function based approaches. It offers an integrated graphical interface and input generator; a large selection of functionals and correlation methods, including methods for electronically excited states and open-shell systems; solvation models; and wave-function analysis tools. In addition to serving the computational chemistry community, Q-Chem also provides a versatile code development platform.
A molecule editor is a computer program for creating and modifying representations of chemical structures.
This article discusses some common molecular file formats, including usage and converting between them.
Chemical table file is a family of text-based chemical file formats that describe molecules and chemical reactions. One format, for example, lists each atom in a molecule, the x-y-z coordinates of that atom, and the bonds among the atoms.
Registry of Toxic Effects of Chemical Substances (RTECS) is a database of toxicity information compiled from the open scientific literature without reference to the validity or usefulness of the studies reported. Until 2001 it was maintained by US National Institute for Occupational Safety and Health (NIOSH) as a freely available publication. It is now maintained by the private company BIOVIA or from several value-added resellers and is available only for a fee or by subscription.
MDL Chime was a free plugin used by web browsers to display the three-dimensional structures of molecules. and was based on the RasMol code.
ISIS/Draw was a chemical structure drawing program developed by MDL Information Systems. It introduced a number of file formats for the storage of chemical information that have become industry standards.
BIOVIA is a software company headquartered in the United States, with representation in Europe and Asia. It provides software for chemical, materials and bioscience research for the pharmaceutical, biotechnology, consumer packaged goods, aerospace, energy and chemical industries.
ChemSpider is a database of chemicals. ChemSpider is owned by the Royal Society of Chemistry.
Chemaxon is a cheminformatics and bioinformatics software development company, headquartered in Budapest with 250 employees. The company also has offices in Cambridge, San Diego, Basel and in Prague. and it has distributors in China, India, Japan, South Korea, Singapore, and Australia.
Chemical Computing Group is a software company specializing in research software for computational chemistry, bioinformatics, cheminformatics, docking, pharmacophore searching and molecular simulation. The company's main customer base consists of pharmaceutical and biotechnology companies, as well as academic research groups. It is a private company that was founded in 1994; it is based in Montreal, Quebec, Canada. Its main product, Molecular Operating Environment (MOE), is written in a self-contained programming system, the Scientific Vector Language (SVL).
Chemical similarity refers to the similarity of chemical elements, molecules or chemical compounds with respect to either structural or functional qualities, i.e. the effect that the chemical compound has on reaction partners in inorganic or biological settings. Biological effects and thus also similarity of effects are usually quantified using the biological activity of a compound. In general terms, function can be related to the chemical activity of compounds.
(William) Graham Richards is a chemist and Emeritus Fellow of Brasenose College, Oxford. He served as head of the department of chemistry at the University of Oxford from 1997 to 2006.
TeraChem is a computational chemistry software program designed for CUDA-enabled Nvidia GPUs. The initial development started at the University of Illinois at Urbana-Champaign and was subsequently commercialized. It is currently distributed by PetaChem, LLC, located in Silicon Valley. As of 2020, the software package is still under active development.
Pipeline Pilot is a desktop software program sold by Dassault Systèmes for processing and analyzing data. Originally used in the natural sciences, the product's basic ETL and analytics capabilities have been broadened. The product is now used for data science, ETL, reporting, prediction and analytics in a number of sectors. The main feature of the product is the ability to design data workflows using a graphical user interface. The program is an example of visual and dataflow programming. It has use in a variety of settings, such as cheminformatics and QSAR, Next Generation Sequencing, image analysis, and text analytics.
Linguamatics, headquartered in Cambridge, England, with offices in the United States and UK, is a provider of text mining systems through software licensing and services, primarily for pharmaceutical and healthcare applications. Founded in 2001, the company was purchased by IQVIA in January 2019.
