ChemDraw

It is marketed by Cambridge soft as part of a suite of integrated tools called Che-mOffice [32] (Fig. 1.6). 

1 Open-Source Tools, Techniques, and Data in Chemoinformatics 

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Figure 2-127. ChemDraw Ultra 7.0 can display eight different bond types. The H-NMR shift estimations for octamelhylcyclooctane are displayed in this example artificially the calculated spectrum is not shown here.

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. 

Chem3D can read a wide variety of popular chemical structure files, including Gaussian, MacroModel, MDL, MOPAC, PDB, and SYBYL. Two-dimensional structures imported from ChemDraw or ISIS/Draw are automatically converted to three-dimensional structures. The Chem3D native file format contains both the molecular structure and results of computations. Data can be exported in a variety of chemical-structure formats and graphics files. 

The reaction flow-charts of Part Two, and indeed all chemical formulae which appear in this book, were generated by computer. The program used for these drawings was ChemDraw adapted for the Macintosh personal computer by Mr. Stewart Rubenstein of these Laboratories from the molecular graphics computer program developed by our group at Harvard in the 1960 s (E. J. Corey and W. T. Wipke, Science, 1969,166, 178-192) and subsequently refined. 

So, consider a typical molecule such as aspirin (acetylsalicylic acid), shown in Figure 1.11. Such two-dimensional drawings can be made using ChemDraw or ISlSDraw, but all the features needed to construct a molecular mechanics force field are apparent. 

The authors also are indebted to Mrs. Phyllis Reid for her skills in desktop publishing, ChemDraw, and other computer software programs, but mostly for her perseverance and good humor during the many revisions of this book. Phyllis input has improved the quality of this product and her knowledge has allowed us to put the entire manuscript into an electronic format. 

The second important software advance was ChemDraw, which was released first for the Mac in 1986 [59-62]. This program gave chemists the ability to quickly create two-dimensional chemical diagrams. Every medicinal chemist... 

Naturally, with the flood of new computer technology came the need to train the research scientists in its use. Whereas ChemDraw running on a Mac was so easy that medicinal chemists could learn to use it after an hour or less of training, the VAX was a little more formidable. One of the authors (DBB) was involved in preparing and teaching VAX classes offered to the medicinal chemists and process chemists at Lilly. 

Rubenstein SD. Electronic documents in chemistry, from ChemDraw 1.0 to present. Abstracts of Papers, 228th ACS National Meeting, Philadelphia, PA, August 22-26, 2004. CINF-054. 

Figure 7.25. Scheme of the photochemical decarbonylation of 67 and 69 in the solid state, showing their respective ORTEP representation from X-ray data below the ChemDraw strnctnre. 

CambridgeSoft at http //www.cambridgesoft.com/products offers a variety of tools including the software suite, ChemOffice . The combination package consists of ChemDraw , Chem3D , and ChemFinder . Every undergraduate... 

ChemDraw Ultra 7.0, Chem3D Ultra 7.0, and ChemFinder Pro 7.0 became available in 2002. E-Notebook Ultra 7.0, BioAssay Pro 7.0, MOPAC, Gaussian GAMESS interfaces, ChemSAR Server Excel, CLogP, Purchasing for Excel, CombiChem/Excel, as well as the full set of Chemlnfo databases, including ChemACX ChemACX-SC, The Merck Index and ChemMSDX have been added to ChemOffice Pro. 

Thanks are due to Craig Gibeau, Miami University, for providing ChemDraw structures for the allenylzinc and -palladium sections of this chapter. 

Figure 2.10 Secondary and tertiary structure of the enzyme lysozyme, PDB 2C80. Visualized using Cambridge Soft Chem3D Ultra 10.0 with notations in ChemDraw Ultra 10.0. ChemDraw Ultra, version 10.0. (Printed with permission of CambridgeSoft...

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