ACD software

Advanced Chemistry Development (ACD) Software Solaris V4 (1994-2004) www.scifinder.scholar.com. 

A classic pharmaceutical science textbook might have defined poor solubility as anything below a solubility of 1 g mL-1 (2 mol L-1 solution for a molecular weight of 500 Da) at pH 6.5 (or pH 7). This classic view is reflected in the Chemical Abstracts SciFinder 2001 solubility range definitions for solubility calculated using Advanced Chemistry Development (ACD) Software Solaris V4.67. These semi-quantitative ranges for molar solubility are very soluble, 1 mol L 1 < solubility soluble, 0.1 mol L 1 < solubility < 1 mol L 1 slightly soluble, 0.01 mol L 1 <... 

Nomenclature for the eight-membered 1,4-diheterocycles follows ILJPAG rules and the names are generated with the ACD 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. Specific names appear for the individual compounds, where appropriate. 

Molar volume evaluated using ACD software (version 9.3). 

The log P, log D al pH 7, and pK values are from Chemical Absiracis Service. American Chemical Society, Columbus. OH. 2003, and were calculated by using Advanced Chemistry Development (ACD) Software Solaris V4.67. The pK v ues are for the most acidic HA acid and most weakly acidic BH groups. The latter represent the most basic nitrogen. Keep in mind that pK, values for HA acids that exceed 10 to 11 mean that there will be little, if any, anionic contri-... 

Allyl alcohol, DEAD, Ph3P, THF, 69% yield. Other ethers were prepared but only ascorbic acid was used as a substrate. The pA seems to determine the selectivity. of 2-OH-8, 3-OH-3-4, 5-OH 12, 6-OH 14, based on calculations using ACD software. 

These early studies are in agreement with our structural studies in determination of torsional angels and bond distances as calculated by ACD software 3D Viewer, Version 4.5 (Advanced Chemistry Development Inc. Toronto, Canada) and depicted in Scheme 2. 

Octanol—water partition coefficient, expressed as log P pK and log P from calculation using advanced chemistry development (ACD) software Solaris V 8.19 (1994—2006 ACD) published in Chemical Abstracts. 

Early implementations of the CIP rules for computer detection and specification of chirality were described for the LHASA [105], CHIRON [106], and CACTVS [107] software packages. Recently, several commercial molecular editors and visualizers (e.g., CambridgeSoft s ChemOffice, ACD s I-Lab, Accelrys WebLab, and MDL s AutoNom) have also implemented the CIP rules. 

ChemSketch is a professional software package that is available free of charge from Advanced Chemistry Development Inc. (ACD). Besides the editor, it has several modules (ACD/Dictionary, ACD/Tautomers), extensions, and add-ins concerning the calculation of physicochemical properties, input of spectra and chromatograms, naming of molecules, and a viewer. 

Several of the software tools used most frequently today include Beilstein Crossfire (information at www.mdli.com) and SciFinder from the Chemical Abstracts Service (www.cas.org/scifinder/) for structure-based reaction searches. Reagent availability information is often searched with MDL s ACD and CAS s SciFinder. Special compound collections and contract services offered by new companies such as ChemNavigator (www.chemnavigator.com)... 

As previously described, Eq. 6 contains two constants characteristic of the system and the sample, feo and S, which can be determined by two chromatographic mns differing only in tc. These two values allow to calculate log fe using Eq. 4. However, because there is no empirical solution, values of log few and S have to be computed by iteration. Such procedures are included in several commercially available LC software packages, such as Drylab (Rheodyne, CA, USA), Chromsword (Merck, Darmstadt, Germany), ACD/LC simulator (Advanced Chemical Development, Toronto, Canada) or Osiris (Datalys, Grenoble, Erance). This approach was comprehensively described and successfully applied for accurate log P determination of several solutes with diverse chemical structures [9, 12, 43, 50]. 

Advanced Chemistry Development (ACD, Inc., Toronto, Ontario, Canada) software package version 8.0 was used to display the data as reconstructed mass spectra (Figure 10.6), as well as reflect spectra for comparison purposes (Figure 10.7) and display peaks that were not common between two spectra (Figure 10.8). 

ACD/Tox Suite is a collection of software modules that predict probabilities for basic toxicity endpoints. Predictions are made from chemical structure and based upon large validated databases and QSAR models, in combination with expert knowledge of organic chemistry and toxicology. ToxSuite modules for Acute Toxicity, Genotoxicity, Skin Irritation, and Aquatic Toxicity have been used. 

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

The solubility is expressed as logarithm of molar fractions log(S). A recommended partition of the data into training and test sets is also taken from the mentioned paper. Six outliers described in Huanxiang et al. (2005) were removed from the considerations. SMILES notations of organic solvents for this study have been obtained with ACD/ChemSketch software (http //www.acdlabs.com/) according to CAS numbers from US National Library of Medicine (http //toxnet.nlm.nih.gov/). 

Advanced Chemistry Development Inc. has built a sizeable proton chemical shift database derived from published spectra (most commonly in CDCI3 solution). Their H NMR predictor programme accesses this database and allows the prediction of chemical shifts. Whilst this software takes account of geometry in calculating scalar couplings, in predicting chemical shifts it essentially treats the structure as planar. It would therefore seem doomed to failure. However, if closely related compounds, run at infinite dilution and in the same solvent, are present in the database, the conformation is implied and the results can be quite accurate. Of course, the results will not be reliable if sub-structures are not well represented within the database and the wide dispersion of errors (dependent on whether a compound is represented or not) can cause serious problems in structure confirmation (later). ACD are currently revising their strict adherence to HOSE codes for sub-structure identification and this will hopefully remove infrequent odd sub-structure selections made currently. 

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). 

---