ChemOffice

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. 

Chcm3D is much more than a molecule viewer. This autonomous software module from the ChemOffice package provides simple molecule editor tools to create structures, but is mainly used as a molecular modeling tool. 

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. 

To Create the Organic Syntheses vieb site, the Board of Directors of OS formed a collaboration with CambridgeSoft Corporation (Cambridge, MA), producers of ChemOffice and ChemDraw, and DataTrace Publishing Company (Towson, MD), publishers of ChemTracts. OS fully funded this extensive effort. All of the information in the OS Collective Volumes, Annual Volumes, and Indices were digitized, mapped, and... 

Commercial software vendors provide tools that can codify these chemistry rules. MDL Cheshire, CambridgeSoft ChemOffice, and Accerlys Accord Structure Checker are three examples. The recommendation is to leverage these tools. However, you do not want to be locked into these tools (although that is what the vendors would prefer). What you want is a design that allows you to easily unplug one tool and plug in another when necessary. 

Alternately, the commercial molecular modeling software programs such as ChemOffice (http //www.camsoft.com) can be used. The ISIS draw in sketch format (struname.skc) is first converted to ChemDraw format (struname.cdx), which is then transformed into 3D structure (struname.c3d) with Chem 3D (Chapter 14) and saved as PDB format (struname.pdb). 

Desktop Software ChemOffice, E-Notebook, ChemDraw, Chem3D, ChemFinder, Chemlnfo... 

Enterprise Solutions ChemOffice Webserver, Oracle Cartridge... 

CS ChemOffice (R) version 4.5 packet program and MM2 method which is implemented in CS ChemOffice (R) version 4.5 were used5. 

Table 13.1 Molecular weight (MW) and lipophIIIcity (clogP) of sets of ligands taken from the COBRA compound collection [9], Average, maximum and minimum values, and standard deviations (a) are given. Properties were calculated with the software suite ChemOffice (CambridgeSoft Corp., Cambridge MA).

The free demonstration program ChemOffice Net (downloadable from www. camsoft.com/) allows one to build molecules containing a maximum of six nonhydrogen atoms and then to do molecular-mechanics energy minimization on them. The internal coordinates and the Cartesian coordinates of the atoms can easily be obtained before and after the energy minimization. These coordinates can then be used as input to an ab initio program. 

Use ChemOffice Net to answer Problem 15.42. (Do not run the molecular-mechanics minimization.)... 

I am indebted to Cambridge Software for their support over the years via their generous supply of updated ChemOffice software. 

ChemOffice a suite of programs incorporating drawing (Chem-Draw, the standard format for chemistry journals) and modeling (Chan3D, using MM and semiempirical methods) with intefaces to other programs. 

---