Database computer program

Johnston, P.E. Morrow, J.D. Branch, R. Use of a database computer program to identify trends in reporting adverse 41. drug reactions. Am. J. Hosp. Pharm. 1990, 47, 1321-1327. 

Estimates of Composition. The best approach toward estimating the chemistry of most contaminant species is to assume chemical equiHbrium. Computer programs and databases (qv) for calculating chemical equiHbria are widely available (47). Care must be taken that all species of concern are in the database referenced by the program being used, and if necessary, important species must be added in order to get the complete picture. 

Various issues must be considered before deciding on the type of the data collection and management system. The wide range of computer programming languages, database management, proprietary software, and hardware provide for the ability to select the most appropriate system design for a trial. 

Threading essentially entails comparing the sequence of the polypeptide whose three-dimensional structure you wish to predict with the database sequences known to generate specific fold patterns. Computer programs can then be used to estimate the probability of the target sequence adopting each known folding structure. 

This is a rather useful computer program that allows the user to make several types of calculations, including reaction enthalpies, heat balances, equilibrium compositions, and phase stability diagrams. The noncritically evaluated database contains more than 11,000 compounds. Updated versions are now available. 

Ideally a computer system for calculation of Pourbaix diagrams would comprise a database for a wide range of compounds coupled to a computer program that would undertake the following tasks. 

Perhaps the most significant development is that of Turnbull(5) who has linked a computational program to a database. Moreover, up to 5 type 1 compounds can be considered. 

Simple and valence indices up to sixth order were computed for all the PAHs used in the present study database. The program MOLCONN2 [133, 152,154, 156] performed these calculations using the chemical structural formula as input. SAS [425] was used on a mainframe computer to perform statistical analyses. First, indices were selected which explained the greatest amount of variance in the data (i.e., R2 procedure). These indices were then used in a multiple linear regression analysis (REG procedure). 

NIST Chemical Kinetics Database, Mallard, N. G Westley, F Herron, J. T Hampson, R. F. and Frizzell, D. H. NIST, NIST Standard Reference Data, Gaithersburg, MD, 1993. A computer program for IBM PC and compatibles for reviewing kinetic data by reactant, product, author, and citation searches and for comparing existing data with newly evaluated data. 

Ho, C.M., Marshall, G.R. FOUNDATION a program to retrieve all possible stmctures containing a user-defined minimum number of matching query elements from three-dimensional databases./. Comput.-Aided Mol. Des. 1993, 7(1), 3-22. 

I wish to thank Andrew B. Carrell, who assisted with many of the calculations and figure preparations necessary for the production of this chapter. I also thank H. L. Carrell, G. D. Markham, A. S. Mildvan, and E. K. Patterson for many helpful discussions. Ball-and-stick drawings were drawn with the computer program VIEW (Carrell, 1976). Use of the Cambridge Structural Database (Allen etal., 1979) and the Protein Data Bank (Bernstein el al., 1977) is acknowledged. This work was supported by National Institutes of Health grants GM 44360, CA 10925, and CA 06927 and by an appropriation from the Commonwealth of Pennsylvania. 

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