ACD

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. 

The additional integrated module, the ACD/3D Viewer, can visualize 2D structures as 3D models, after geometry optimization (see Section 2.12.3.1 and Figure 2-132, below). 

JChemPaint and the ACDStructure Drawing Applet (ACD/SDA 1.30) are introduced only briefly, whereas one of the most well-known Java editors (JME) is presented in more detail below. 

Some of the stand-alone programs mentioned above have an integrated modular 3D visualization application (e.g., ChemWindow —> SymApps, ChemSketch —> ACD/3D Viewer, ChemDraw —> Chem3D). These relatively simple viewers mostly generate the 3D geometries by force-field calculations. The basic visualization and manipulation features are also provided. Therefore, the molecular models can be visualized in various display styles, colors, shades, etc. and are scalable, movable and rotatable on the screen. 

ISlS/Draw has no genuine molecular visualization tool. The rotate tool changes only the 2D rotate tool into a 3D rotate tool which rotates 2D structures in three dimensions. In order to visualize chemical structures in different styles and perspectives, it is necessary to paste the drawing, e.g., to the ACD/3D Viewer. 

Figure 2-132. User-iinterface of the ACD/3D Viewer the bond angle between three marked atoms is displayed on the taskbar,...

Name/ version Alchemy 2000 V2.0 ACD/ Chems-ketch 5.0 Chem- Drauf 7.0.1 Chemsite 3.01 Chemistry 4D Draw 6.0 Chem Window 6.0 Isis/Drow Z4 CACTVS 3.176 ACD/SDA 1.30 jehem- Paint7 V1.Zpre JME Mervin 2.10.5 ... 

Caladadons 3D molecule representation X ACD/3D Chem3D X X SymApps - - X IMol - -... 

Name/ SymApps ChemBD ACD/3D MraMol Rasmol Molmol JMol chime Ortep III ViewerLite ... 

Name/ version SymApps Chem3D Ultra 7.0 ACD/3D View UltraMol 2003 Rasmol Molmol JMol chime 2.63 Ortep III VieiverLite... 

Commercial implementations of this general approach are ACD/I-Lab [36], Specinfo (Chemical Concepts) [37], WINNMR (Bruker), and KnowItAll (Bio-Rad) [38]. Figure 10.2-3 shows the workspace generated by ACD/I-Lab after predicting a H NMR spectrum. ACD calculations are currently based on over 1 200 000 experimental chemical shifts and 320 000 experimental coupling constants [36]. 

Figure 10.2-7. Predictions oF h NMR cheinical shifts for a complex natural product by neural networks, a database-centered method (ACD), and an increment-based method (Upstream).

H.F. Schaefer III, P. R. Schreiner (Eds.), John Wiley Sons, Chichester, 1998, pp. 1845-1857. pq ACD/lLab - Interactive Laboratory, http //wwiv.acdlab5.com/ilab p7] Chemical Concepts (Whey-VCH), http //www.chemicalconcepts.com p ] Bio-Rad Laboratories, Inc., kttp //wmv.bio-rad.com P9] M. Tusar, L. Tusar, S. Bohanec,... 

Zhang and co-workers worked on the structure-based, computer-assisted search for low molecular weight, non-peptidic protein tyrosine phosphate IB (PTPIB) inhibitors, also using the DOCK methodology [89], They identified several potent and selective PTPIB inhibitors by saeening the ACD. 

Since the titration is carried out at a pH of 10, some of the EDTA is present in forms other than Y . In addition, the presence of NH3 means that the EDTA must compete for the Cd +. To evaluate the titration curve, therefore, we must use the appropriate conditional formation constant. Erom Tables 9.12 and 9.14 we find that ay4- is 0.35 at a pH of 10, and that acd + is 0.0881 when the... 

The discovery in 1900 of the existence of blood groups, together with improved understanding of the importance of sterile conditions, paved the way to modem blood transfusion therapy. In 1915, the feasibiUty of storage of whole blood was demonstrated. During World War I, the optimal concentration of citrate for use as an anticoagulant was determined. This anticoagulant was used until 1942, when the acid—citrate—dextrose (ACD) solution was developed. 

Fusion of SIX membered nngs by reactnn of cyclanones with vinyl ketones (base or acd catalyzed), a tandem Michael addition aldol condensation... 

---