Microcomputer-based chemical structure

Furthermore, quantitative structure-activity relationships (QSAR) methods were developed for screening and cost saving purposes using chemical structure and physical-chemical properties. The US Environmental Protection Agency (EPA) already uses QSAR for aquatic toxicity assessment of new chemicals based on the aquatic toxicity data base known as AQUIRE. The US EPA has been accumulating an enormous amount of toxicity data on aquatic biota for many years, and at present, AQUIRE has 104,000 toxicity test results on 5200 substances using various aquatic biota and the software is available in the USA to sort such toxicity data by microcomputer [16]. 

Microcomputer-Based Software for Chemical Structure Management A Comparison... 

In the past few years, several microcomputer-based software packages have become available to input and store chemical structures. These packages can be divided into two main groups those that allow structures to be drawn and stored for later recall [e.g., ChemDraw (S. Rubenstein), WIMP (Aldrich)] and those that capture structures from online files like Index Chemicus Online and CAS ONLINE [e., PC-Plot (MicroPlot), Emu-Tek (FTG Data Systems)]. The greatest limitation of both groups of software is that stored structures have to be recalled serially or by specific registration number since structure and sub-structure search capabilities are not available. 

In 1986, several microcomputer-based software packages have become available which allow not only the creation of chemical structure files, but also the capability to search for specific structures, substructures and text from the files. Four of these newly available packages, ChemBase, ChemFile, ChemSmart, and PSIDOM, were reviewed and the basic system features compared. 

Meyer, D.E. Microcomputer-Based Software for Chemical Structure Management A Comparison . In Graphics for Chemical Structures Integration with Text and Data , Warr, W.A. Ed. ACS Symposium Series 341 American Chemical Society Washington, 1987 pp. 29-36. 

In the past five years, more than 40 microcomputer-based software packages have been introduced to display and manipulate chemical structure data. These programs can be divided into five categories based on their primary function ... 

Contreras, M.L. Deliz, M. Galaz, A. Rozas, R. Sepulveda, N. A Microcomputer-based system for Chemical Information and Molecular Structure Search . <7. Chem. Inf. Comput. Sci. 1986,26, 105-108. 

The earliest chemical databases which became available on PC s were not structure-based. In the UK one of the first chemical databases distributed on personal computers was the hazards database CHEMDATA which was developed at the Chemical Emergency Centre at Harwell. This was a database created primarily for the emergency services to help deal with chemical emergencies. Initially, the database was offered as an online service, but obviously the need to keep this service operational 24 hours a day, 7 days a week, put tremendous strains on the operators of the service and as soon as the first microcomputers were introduced, the Chemical Emergency Centre recognised their potential for distributing the data in another form. 

The next three chapters concern chemical nomenclature. One from Hull University deals with integration of structure-based systems and nomenclature. Janusz Wisniewski, in a popularly acclaimed presentation, demonstrated Beilstein s AUTONOM program at the conference and his chapter describes this microcomputer program for generating lUPAC names from structural input. Val Metanomski and Joy Merritt provided a poster on Chemical Abstracts Service conventions for macromolecules. 

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