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.
A molecule editor is a computer program for creating and modifying representations of chemical structures.
Prous Science was an international health science publishing company, established in 1965 and headquartered in Barcelona, Catalonia, Spain. The company was acquired by Thomson Reuters in 2007.
Brugia malayi is a filarial (arthropod-borne) nematode (roundworm), one of the three causative agents of lymphatic filariasis in humans. Lymphatic filariasis, also known as elephantiasis, is a condition characterized by swelling of the lower limbs. The two other filarial causes of lymphatic filariasis are Wuchereria bancrofti and Brugia timori, which both differ from B. malayi morphologically, symptomatically, and in geographical extent.
PubChem is a database of chemical molecules and their activities against biological assays. The system is maintained by the National Center for Biotechnology Information (NCBI), a component of the National Library of Medicine, which is part of the United States National Institutes of Health (NIH). PubChem can be accessed for free through a web user interface. Millions of compound structures and descriptive datasets can be freely downloaded via FTP. PubChem contains multiple substance descriptions and small molecules with fewer than 100 atoms and 1000 bonds. More than 80 database vendors contribute to the growing PubChem database.
A toxicophore is a chemical structure or a portion of a structure that is related to the toxic properties of a chemical. Toxicophores can act directly or can require metabolic activation.
The Ministry of Health and Family Welfare is an Indian government ministry charged with health policy in India. It is also responsible for all government programs relating to family planning in India.
ChemAxon is a cheminformatics and bioinformatics software development company specializing in cloud based, end user solutions, back end platforms and consultancy services for chemical and biological research. Headquartered in Budapest, Hungary with 121 employees. The company also operates business and consultancy offices in Cambridge, MA, San Diego, CA, and in Prague. ChemAxon has distributors in China, India, Japan, South Korea, Singapore, and Australia. ChemAxon offers platforms, applications, and consultancy services for handling chemical and biological entities for the pharmaceutical, biotechnology, new materials, fine-, petro- and agrochemical, food and cosmetics industries. ChemAxon supports academic institutions through special software licensing programs for students, teachers, academic researchers, and high school curriculums. Tools and software solutions are offered to academic research groups wishing to integrate cheminformatic functionalities into open website platforms via web hosting services.
Predictive informatics (PI) is the combination of predictive modeling and informatics applied to healthcare, pharmaceutical, life sciences and business industries.
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).
Drug discovery and development requires the integration of multiple scientific and technological disciplines. These include chemistry, biology, pharmacology, pharmaceutical technology and extensive use of information technology. The latter is increasingly recognised as Pharmacoinformatics. Pharmacoinformatics relates to the broader field of bioinformatics.
Gajendra Pal Singh Raghava is an Indian bio-informatician and head of computational biology at the Indraprastha Institute of Information Technology.
Computational Resources for Drug Discovery (CRDD) is one of the important silico modules of Open Source for Drug Discovery (OSDD). The CRDD web portal provides computer resources related to drug discovery on a single platform. It provides computational resources for researchers in computer-aided drug design, a discussion forum, and resources to maintain Wikipedia related to drug discovery, predict inhibitors, and predict the ADME-Tox property of molecules One of the major objectives of CRDD is to promote open source software in the field of chemoinformatics and pharmacoinformatics.
ChEMBL or ChEMBLdb is a manually curated chemical database of bioactive molecules with drug-like properties. It is maintained by the European Bioinformatics Institute (EBI), of the European Molecular Biology Laboratory (EMBL), based at the Wellcome Trust Genome Campus, Hinxton, UK.
SLAS Technology is a peer-reviewed scientific journal published by the Society for Laboratory Automation and Screening in partnership with SAGE Publications. The editor-in-chief is Edward Kai-Hua Chow, Ph.D.. The journal explores ways in which scientists adapt advancements in technology for scientific exploration and experimentation, especially in life sciences research and development. This includes drug-delivery; diagnostics; biomedical and molecular imaging; personalized and precision medicine; high-throughput and other laboratory automation technologies; micro/nanotechnologies; analytical, separation and quantitative techniques; synthetic chemistry and biology; informatics ; and more. The journal was published from 1996 through 2016 with the title Journal of Laboratory Automation. Its name changed in 2017 to more accurately reflect the evolution of its editorial scope.[1]
Bishnupada Mukerjee or Bishnupada Mukhopadhyaya was an Indian pharmacologist and orthopedic surgeon, known for his contributions in the fields of pharmacological research and standardization of drugs in India. The Government of India honoured him in 1962, with the award of Padma Shri, the fourth highest Indian civilian award for his services to the nation.
Johann Gasteiger is a German Chemist and a Chemoinformatician on which he wrote and edited various books.
Madhavan Radhakrishna Pillai is an Indian cancer biologist and the director of the Rajiv Gandhi Centre for Biotechnology. Known for his studies on papilloma viruses, Pillai is an elected fellow of the Indian Academy of Sciences, National Academy of Sciences, India, Royal College of Pathologists and the National Academy of Medical Sciences. The Department of Biotechnology of the Government of India awarded him the National Bioscience Award for Career Development, one of the highest Indian science awards, for his contributions to biosciences in 2002.
Hanoch Senderowitz is an Israeli chemist specializing in the fields of Computational Chemistry, Molecular modelling, Computer-Aided Drug Design, and Chemoinformatics.
