This review discusses public initiatives that are accelerating the pace of this transformation, with particular reference to toxicology-related chemical information. Standardized chemical structure annotation of public toxicity databases and information resources is playing an increasingly important role in the 'flattening' and integration of diverse sets of biological activity data on the Internet. KGaA, Weinheim.Д¬HEMICAL STRUCTURE INDEXING OF TOXICITY DATA ON. This hypothesis was confirmed by the fact that distances among chemical structures in several descriptor spaces were much shorter than those among randomly generated coordinates in the training data range. In addition to those findings, we tested the hypothesis that chemical structures were distributed on the limited areas of chemical space. These two analyses showed that considering TDDs gives higher chance of finding chemical structures than a random search-based method, and that novel chemical structures actually exist inside TDDs. We investigated TDDs' features using diverse and local datasets, assuming that GDB11 is the chemical universe. In order to consider the existence of chemical structures located in a specific region in the chemical space, we propose to search them inside training data domains (TDDs), which are dense areas of a training dataset in the chemical space. When chemical structures are searched based on descriptor values, or descriptors are interpreted based on values, it is important that corresponding chemical structures actually exist. The document can be further processed through suitable algorithms and with the support of external chemical ontologies to generate understandable reports about the functional groups present in the structure and their specific environment.ДЇinding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space. ChemEd describes the chemical structure in an XML document (ChemFul) with rich semantics explicitly encoding the details of the chemical bonding, the hybridization status, and the electron environment around each atom. The terms representing the structural fragments are organized in fragment ontology to provide a conceptual support. We have developed a model structure-editing tool, ChemEd, programmed in JAVA, which allows drawing chemical structures on a graphical user interface (GUI) by selecting appropriate structural fragments defined in a fragment library. Sankar, Punnaivanam Alain, Krief Aghila, Gnanasekaran Model tool to describe chemical structures in XML format utilizing structural fragments and chemical ontology. CWC is freely available for in-house use and is open source (GPL v3) for all other uses.Graphical abstractAdd interactive 2D and 3D chemical sketchers, graphics, and spectra to websites and apps with ChemDoodle Web Components. CWC can serve a broad range of scientific disciplines including crystallography, materials science, organic and inorganic chemistry, biochemistry and chemical biology. The library uses and WebGL technologies and other HTML5 features to provide solutions for creating chemistry-related applications for the web on desktop and mobile platforms. PMID:20298522Д¬hemDoodle Web Components: HTML5 toolkit for chemical graphics, interfaces, and informatics.Д¬hemDoodle Web Components (abbreviated CWC, iChemLabs, LLC) is a light-weight (~340Г‚В KB) JavaScript/HTML5 toolkit for chemical graphics, structure editing, interfaces, and informatics based on the proprietary ChemDoodle desktop software. It is completely platform-independent and verified to work on all major Web browsers, including older ones without support for Web2.0 JavaScript objects. The PubChem structure editor does not require the presence of any specific runtime support libraries or browser configurations on the client. Our solution: a chemical structure sketching tool based exclusively on CGI server processing, client-side JavaScript functions, and image sequence streaming. Due to general policy and support incident rate considerations, Java-based or platform-specific sketchers cannot be deployed as a part of public NCBI Web services. Web-enabled chemical structure sketchers are not new, being in existence for years however, solutions available rely on complex technology like Java applets or platform-dependent plug-ins. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for interactive sketching of chemical query structures. PubChem is an important public, Web-based information source for chemical and bioactivity information.

Drawing ozone with chemdoodle