ACD Labs

The AGD/LogP algorithm [54, 55] is based on logP contributions of separate atoms, structural fragments and intramolecular interactions between different fragments. These contributions have been derived from an ACD/Labs internal database of over 18 400 structures for which one or more experimental log P values have been published. The log P increments are stored in the internal databases of logP contributions ... [Pg.367]

For a comparison, to obtain multiple values of each parameters six different models have been applied CAESAR, Toxtree, T.E.S.T., Lazar, and ECOSAR, which are freely available, and ToxSuite (ACD/Labs) [55],... [Pg.196]

The ACD/Tox Suite (formerly called ToxBoxes), provided by ACD/Labs and Pharma Algorithms. Available at http //www.acdlabs.com/products/admet/tox/... [Pg.204]

ACD/Labs have an extensive database which uses this approach. This approach works well except for anisotropic groups. Unlike carbon prediction this can have a massive effect on the chemical shift values and so can give rise to big errors in prediction, even for structural fragments that are well represented in... [Pg.171]

Calculated using Advanced Chem. Development (ACD/Labs) Software Solaris V4.67 (1994-2004 ACD/Labs). [Pg.94]

More info on the LogD prediction tool 50. from of the ACD Lab could be found ... [Pg.319]

In addition to software tools to help postacquisition processing, software tools to help mass spectral interpretation, particularly MS/MS, have taken new strides as well (Heinonen et al., 2008). One example of such a software tool is the MathSpec program. The details of the MathSpec approach have been explained (Sweeney, 2003). MathSpec software is used in conjunction with MS/MS spectra obtained under high-resolution conditions. The software systematically attempts to assemble possible parts (from the MS/MS fragment data) of the molecule into a rational molecule. Other examples of structure elucidation software include HighChem s Mass Frontier and ACD/Labs ACD/MS Manager (Bayliss et al., 2007). Other metabolite prediction software tools such as Meteor are also being incorporated into LC-MS software as tools to help accelerate metabolite detection and characterization (Testa et al., 2005 Ives et al., 2007). [Pg.63]

Compound Property Predictors (for physical chemical properties and spectra) Advanced Chemistry Development (ACD Labs) 60 http //www.acdlabs.com... [Pg.279]

References to data retrieved from a stand-alone database should cite the source as a computer program (for example, MDL CrossFire Commander, see p 323 f) or as an online reference book (for example, the Kirk-Othmer Encyclopedia of Chemical Technology, see p 305 f), with the data entry number or other identifying information included at the end of the citation. Data retrieved from an Internet-based database should cite the source as a Web site (see pp 316 ff). If the data retrieved are calculated data, also cite the software used for calculation (for example, ACD/Labs). [Pg.314]

References to data should include the data entry number or other identifying information at the end of the citation. The date of access can also be included if the database is updated frequently. If the data retrieved are calculated data, also cite the software used for the calculation (for example, ACD/Labs). [Pg.324]

Scifinder Scholar, version 2004.2 Chemical Abstracts Service Columbus, OH, 2004 RN 107-21-1 (accessed Dec 20, 2005) calculated using ACD/Labs software, version 8.14 ACD/Labs 1994-2006. [Pg.324]

The first publication about the computer translation of chemical names was published by Garfield in 1961. In that article, he described the conversion of names into chemical formulas and initiated the path toward N2S algorithm development.45 Developments in 1967 at CAS provided internal procedures for the automatic conversion of CAS names into chemical diagrams.46 47 The first commercially available software program was CambridgeSoft s Name=Struct released in 1999,48 now patented,49 which was followed shortly by ACD/Labs ACD/Name to Structure product released in 2000.50 Two more commercial products are available Chemlnnovation s NameExpert51 and... [Pg.28]

ACD/Labs (www.acdlabs.com) markets several extensive NMR databases. The H database now exceeds 600,000 experimental chemical shifts and 110,000 coupling constants from 81,000 molecules, and that for 13C is based on more than 900,000 chemical shifts. Databases for 19F and 31P each have more than 20,000 chemical shifts. The databases are linked to programs that predict NMR spectra for given molecular structures and substructures. [Pg.115]

Aldrich Chemical Company markets a spectral library of 11,000 spectra (1H spectra at 300 MHz and 13C spectra at 75 MHz) in book form and, in conjunction with ACD/Labs, on CD-ROM in computer-searchable form. [Pg.115]

Many collections of coupling constants have been compiled in tabular form, and many other approximate values can be obtained from inspection of first-order splittings in published spectra. The most useful sources of such data are the databases listed in Section 4.12 from ACD/Labs, Chemical Concepts, Aldrich... [Pg.134]

Nomenclature is consistent with ILJPAC rules and the names are generated with the ACD Labs software. The parent unsaturated systems are referred to as the corresponding -cines, whereas the fully saturated rings are recognized as -canes. Benzo and dibenzo derivatives follow the standard IUPAC nomenclature. In some cases, specific nomenclature appears where appropriate for the individual compounds. [Pg.518]

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