Chemical Databases Software

Chemical Company of Malaysia Berhad, See CCM Chemicals Sdn Bird (Malaysia), 191 Chemical Databases Software, 308 Chemical Fabrics and Film Association, 269 Chemical Industries Association (CIA), 265 Chemical Industry Institute of Toxicology (CUT), 269 Chemical Institute of Canada (CIC), 259 Chemical Lime Co., 223... 

Twenty years is a relatively long time for a custom in-house-developed system of this type to survive. This is particularly true since viable commercial chemical database software came into existence in the late 1970s in the form of the MACCS system, which was widely adopted by industry, but the object of a great deal of user dissatisfaction. Cousin was regularly reviewed by both inside and outside reviewers against other available systems and remained the recommended choice. We believe that some of the reasons for this longevity were the following ... 

When the Cousin project was started in the mid-1970s, there was no existing chemical database software available that could do the job so the only option was to build everything from the structure drawing program to the database search software to the... 

Structure and Nomenclature Search System. This system links the collection of chemical databases found in the Chemical Information System (CIS), one of the first interactive systems for stmcture and substmcture searching. References from the separate files can be retrieved by SANSS using CAS Registry Numbers, and the database of stmctures may be searched for stmctures or substmctures. An adaptation of the SANSS software for substmcture searching has been incorporated in the Dmg Information System of the National Cancer Institute for its own use (54). 

Web in the life of the medicinal chemist. One may see the development of alerting services for the primary medicinal chemistry journals. The Web-based information search process could be replaced by a much more structured one based on metadata, derived by automated processing of the original full-text article. To discover new and potentially interesting articles, the user subscribes to the RSS feeds of relevant publishers and can simply search the latest items that appear automatically for keywords of interest. The article download is still necessary, but it may be possible for the client software to automatically invoke bibliographic tools to store the found references. Another application of the Chemical Semantic Web may be as alerting services for new additions to chemical databases where users get alerts for the new additions of structures or reactions. 

From an analysis of the key properties of compounds in the World Dmg Index the now well accepted Rule-of-5 has been derived [25, 26]. It was concluded that compounds are most Hkely to have poor absorption when MW>500, calculated octanol-water partition coefficient Clog P>5, number of H-bond donors >5 and number of H-bond acceptors >10. Computation of these properties is now available as a simple but efficient ADME screen in commercial software. The Rule-of-5 should be seen as a qualitative absorption/permeabiHty predictor [43], rather than a quantitative predictor [140]. The Rule-of-5 is not predictive for bioavail-abihty as sometimes mistakenly is assumed. An important factor for bioavailabihty in addition to absorption is liver first-pass effect (metaboHsm). The property distribution in drug-related chemical databases has been studied as another approach to understand drug-likeness [141, 142]. 

Most corporate databases of chemical compounds (libraries) are of the 2D type. The databases are managed using software that allows fast registration of new structures, fast retrieval of previously stored compounds, and fast substructure searching. (For more information about chemical database management software, see www.mdl.com or www.daylight.com.)... 

Software for Chemical databases and chemical data processes Infochem 156 http //www.infochem.de/en/company/ index, shtml... 

Chemical Database Management Software TimTec 254 http //software.timtec.net/... 

In conclusion, as (Q)SARs are becoming more precise and accurate, and are combined with other environmental- and chemical-relevant software (e.g., ICE) and databases (product registries), and as both regulatory agencies and industries recognize that they will increasingly rely upon (Q)SAR predictions in the future, discrimination between measured and predicted data is being reconsidered in the EU and within the OECD. 

Standard and chemical Office software. Databases for the storage and retrieval of information generated in the laboratory, with search software. Document management LIMS. Online searching of external databases, catalogues and other information. Electronic Notebooks. Knowledge Management. 

Computational results were obtained using Spartan 08 (Wavefunction Inc., Irvine, CA) and software programs from Accelrys Software Inc. with graphical displays generated by the Discovery Studio Visualizer. Where protein structures have been downloaded from the RCSB Protein Data Bank the full references and PDB IDs have been given. I wish to acknowledge the use of the Chemical Database Service at Daresbury for access to other crystal structures. Again, full primary sources can be found in the references. 

A number of software and database vendors provide programs and database systems to implement representation, registration, and searching of chemical information in a corporate environment. Some of these vendors have smaller personal chemical database systems that support registration and searching on a personal computer. A handful of academic and public domain systems are also available. Finally, an increasing number of chemical information systems are being made available on... 

Earger chemical and pharmaceutical firms have, over the years, developed in-house systems with capabilities that are specific to the chemist s needs. Today, the costs of developing from scratch and maintaining an in-house system are prohibitive, especially because commercial chemical information systems are highly efficient and customizable. Personal chemical information software is still being developed and reported in the literature. Examples include a relational database patterned after the Upjohn Cousin system (108), and CheD, which is a SQL-based system with a Web client (109). 

Profile Chemical Design is one of the oldest molecular modeling and database companies. Founded in 1983, the company reported over 700 installations of its software worldwide in 1997. Hardware sales were a strong component of its business in its early years however, in 1990, the company moved into database software development and phased out hardware sales. In addition to the UK location, offices are also located in the United States and Germany. 

In this paper, we present a detailed process analysis of the Cu-Cl cycle as a potential alternative of the S-I cycle. Thermodynamic feasibility of the reactions involved in tliis cycle has been evaluated by HSC Chemistry 5.11 (commercially available thermodynamic database software). Simulation flowsheet has been developed by using chemical analysis simulator ASPEN PLUS 12.1. 

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