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Cheminformatics informatics

The expertise ranked third in Figure 6 is a relatively new job description informatics and cheminformatics (informatics as applied to chemical problems). The job description of a cheminformatician is still in a state of flux. Just like computational chemist and molecular modeler are used interchangeably by some employers, cheminformatician apparently is coming to be used synonymously with the other terms, or at least with an overlapping meaning. Advertisements for informatics scientists often specify skill in programming. [Pg.306]

In fact, Chemoinformatics is a generic term that encompasses the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. Related terms of chemoinformatics are cheminformatics, chemi-informatics, chemometrics, computational chemistry, chemical informatics, and chemical information management/science. [Pg.512]

Attempts to manage specialized scientific information have given birth to the new discipline of informatics. The branch of informatics that deals primarily with genomic (sequence) data is bioinformatics, whereas cheminformatics deals with chemically oriented data. Informatics examines the way people work with computer-based information. Computers can access huge warehouses of information in the form of databases. Effective mining of these databases can, in principle, lead to knowledge. [Pg.407]

This chapter discusses in more detail the operational informatics systems and their integration with compound management and HTS instrumentation. It then covers various aspects of screening data analysis such as statistical methods to define hits, quality considerations, reporting, visualization, and cheminformatics-driven analysis and mining of HTS data. We start from the assumption that the HTS assay has been optimized and miniaturized on an automation platform and that the assay has been validated to deliver robust and reproducible high quality results—the prerequisite of a successful HTS campaign. [Pg.236]

The chemical structure database and registration procedure play dual roles in an enterprise screening informatics environment. These components are essential to the transactional HTS informatics system and serve as the basis for cheminformatics data analysis. While capturing the chemical structures for association with the final screening endpoints, this system also captures and applies the organizational chemical business rules to validate and standardize chemical structures and canonicalize their representations. Structural representation is a critical prerequisite for any subsequent cheminformatics analysis. [Pg.238]

Computational chemistry Programming Informatics/cheminformatics QSAR... [Pg.304]

The domain services layer provides life-sciences-specific services, such as bio-informatics and cheminformatics applications and data, and tools that can be utilized to build and maintain the life sciences data and analytical models. There are a number of notable projects that can be utilized to provide components to build out an... [Pg.418]

V. Povolna, S. Dixon, D. Weininger, CABINET - Chemistry and biological informatics network, in Cheminformatics in Drug Discovery,... [Pg.786]

Nomenclature is an essential part of chemoinformatics. The terms chemoinformat-ics, cheminformatics, or chemical informatics refer to the use of computers and informational techniques in chemical problems. The discipline is a young one and is assumed revolutionary in the field of chemistry [ 1 ]. We will confine ourselves here rather to nomenclature and methods for notation of chemical structures. Actually, the topic of chemoinformatics covers much more issues [2, 3],... [Pg.401]

Cheminformatics. 2. Drug devel( ment-Data processing. 3. Pharmacy informatics. [Pg.468]

The goal of cheminformatics and materials informatics (Rodgers and Cebon 2006) is to catalog, store, manipulate, and analyze the vast databases of materials and molecules. The tasks can be... [Pg.19]

Lastly, while cell-based CSs used in cheminformatic studies are generally partitioned into hypercubes, other possibilities exist that may offer more effective ways to partition these spaces. Rush [160] has mathematically explored some of the possibilities, but practical applications in chemical informatics have not to my knowledge been carried out to date. [Pg.43]


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