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Cheminformatics (also known as chemoinformatics) refers to the 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.[1]
^Thomas Engel (2006). "Basic Overview of Chemoinformatics". J. Chem. Inf. Model. 46 (6): 2267–77. doi:10.1021/ci600234z. PMID 17125169.
then, both terms, cheminformatics and chemoinformatics, have been used,[citation needed] although, lexicographically, cheminformatics appears to be more...
natural language processing, bioinformatics, medical image computing, cheminformatics, autonomous robotics, mobile robotics, and telecommunications. Many...
The Journal of Cheminformatics is a peer-reviewed open access scientific journal that covers cheminformatics and molecular modelling. It was established...
Cheminformatics toolkits are notable software development kits that allow cheminformaticians to develop custom computer applications for use in virtual...
a mashup query language used in Microsoft's Power Query MQL is a cheminformatics query language for a substructure search allowing beside nominal properties...
her husband David A. Evans, and Stewart Rubenstein (later by the cheminformatics company CambridgeSoft). The company was sold to PerkinElmer in 2011...
a community data resource for environmental chemistry". Journal of Cheminformatics. 9 (1): 61. doi:10.1186/s13321-017-0247-6. PMC 5705535. PMID 29185060...
access to chemical annotations integrated in PubChem". Journal of Cheminformatics. 11 (1): 56. doi:10.1186/s13321-019-0375-2. PMC 6688265. PMID 31399858...
process modeling Chemical reactor Chemical technologist Chemical weapons Cheminformatics Computational fluid dynamics Corrosion engineering Cost estimation...
RDKit is open-source toolkit for cheminformatics. It was developed by Greg Landrum with numerous additional contributions from the RDKit open source community...
De Ferrari, L.; van Mourik, T.; Mitchell, J. B. O. (2014). "Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of...
Centre located in Alberta, Canada. As both a bioinformatics and a cheminformatics resource, DrugBank combines detailed drug (i.e. chemical, pharmacological...
scientists to build and execute data processing workflows to perform common cheminformatics tasks, such as library enumeration, structure normalization and compound...
conformation generation, docking, shape comparison, charge/electrostatics, cheminformatics and visualization. The software is designed for scientific rigor, as...
Window Toolkit Accessibility Toolkit Adventure Game Toolkit B-Toolkit Cheminformatics toolkits Dojo Toolkit Fox toolkit GTK, the GIMP Toolkit Google Web...
relationship to informatics this program belongs more to the category cheminformatics than to molecular modelling. It is available for Windows, Unix, Linux...
security. The Informatics PhD program offers tracks in bioinformatics, cheminformatics, complex systems, human–computer interaction design, logic and mathematical...
In medicine and statistics, sensitivity and specificity mathematically describe the accuracy of a test that reports the presence or absence of a medical...
religious institutions and experiences Smallest Set of Smallest Rings, a cheminformatics term for the minimal cycle basis of a molecular graph CCCP (disambiguation)...
used to denote electronegative substituents such as the halides. One cheminformatics study identified 849,574 unique substituents up to 12 non-hydrogen...
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