Cambridgesoft software

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. 

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... 

Other structure-encoding schemas are developed by software vendors and academia such as Daylight Smiles, CambridgeSoft ChemDraw Exchange (CDX), and Chemical Markup Language (CML), and they all have advantages and disadvantages. The MDL CT File Format is the only one that is supported by almost all chemical informatics software vendors. 

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. 

Out-of-the-box HTS informatics software solutions with integrated functionality of all three operational components (HTS data, plate and sample tracking, chemical structures) include ActivityBase from IDBS, Assay Explorer from Symyx (former MDL), BioAssay Enterprise from CambridgeSoft, Accord Enterprise (Accelrys), Chemlnnovation (CBIS), and others. However, we recommend careful evaluation of functionality, usability, architecture, and availability of a published application programming interface (API) if the system is to be integrated with other informatics components. Because the commercial solutions have different strengths, one answer is to combine different components or build certain functionalities in-house. 

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... 

Structure=Name Pro version 11.0, CambridgeSoft, Boston, MS http //www.cambridge soft.com/software/details/ ds=0 dsv=122 (accessed December 12, 2007). 

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).

A software that provides visualization and display of molecular surfaces, orbitals, electrostatic potentials, charge densities and spin densities (http //www.cambridgesoft.com/)... 

The entire manuscript was produced using ChemDraw , the remarkable software for drawing chemical structures developed by CambridgeSoft Corp., Cambridge, MA. We, the users of sophisticated software like ChemDraw, are the beneficiaries of the intelligence and creativity of the people in the computer industry. We are fortunate that they are so smart. 

With the exception of scanned figures, all drawings in this book were prepared using ChemDraw or Chem3D from CambridgeSoft. I thank them for providing the software that made this project possible. 

The following programs were used to produce draft copies of the manuscript and diagrams Microsoft Word (Microsoft Corp.), Gnuplot (T Williams and C Kelley), Kadeidagraph (Abelbeck Software), Chem3D (CambridgeSoft Corp ) and Microsoft Excel (Microsoft Corp.). 

Figure 13.8. Photoresponsive nanocomposites prepared by EISA. The trans or cis conformation of azobenzene unit was caicuiated using ChemBD Pro (Cambridgesoft) moiecuiar modeiing anaiysis software. Source From Liu et al., 2003a. Reprinted with permission.

Derived from molecular modeling with the software ChemSD Pro 13.0 hy CambridgeSoft on the AMI level. 

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