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At least 199 records · Page 11Linked to original sources
PubMed2002

Comparison of the computer programs DEREK and TOPKAT to predict bacterial mutagenicity. Deductive Estimate of Risk from Existing Knowledge. Toxicity Prediction by Komputer Assisted Technology.

The performance of two computer programs, DEREK and TOPKAT, was examined with regard to predicting the outcome of the Ames bacterial mutagenicity assay. The results of over 400 Ames tests conducted at Glaxo Wellcome (now GlaxoSmithKline) during the last 15 years on a wide variety of chemical classes were compared with the mutagenicity predictions of both computer programs. DEREK was considered concordant with the Ames assay if (i) the Ames assay was negative (not mutagenic) and no structural alerts for mutagenicity were identified or (ii) the Ames assay was positive (mutagenic) and at least one structural alert was identified. Conversely, the DEREK output was considered discordant if (i) the Ames assay was negative and any structural alert was identified or (ii) the Ames assay was positive and no structural alert was identified. The overall concordance of the DEREK program with the Ames results was 65% and the overall discordance was 35%, based on over 400 compounds. About 23% of the test molecules were outside the permissible limits of the optimum prediction space of TOPKAT. Another 4% of the compounds were either not processable or had indeterminate mutagenicity predictions; these molecules were excluded from the TOPKAT analysis. If the TOPKAT probability was (i) > or =0.7 the molecule was predicted to be mutagenic, (ii) < or =0.3 the compound was predicted to be non-mutagenic and (iii) between 0.3 and 0.7 the prediction was considered indeterminate. From over 300 acceptable predictions, the overall TOPKAT concordance was 73% and the overall discordance was 27%. While the overall concordance of the TOPKAT program was higher than DEREK, TOPKAT fared more poorly than DEREK in the critical Ames-positive category, where 60% of the compounds were incorrectly predicted by TOPKAT as negative but were mutagenic in the Ames test. For DEREK, 54% of the Ames-positive molecules had no structural alerts and were predicted to be non-mutagenic. Alternative methods of analyzing the output of the programs to increase the accuracy with Ames-positive compounds are discussed.

Bacteria↗
PubMed1996

"IR-Spectroscopy" - computer-program for the interpretation of infrared spectra.

A computer-program "IR-Spectroscopy" for the interpretation of infrared spectra of organic compounds is described. It contains the following basic items for preprocessing and execution of the computer based interpretation process: handling of the rule-base CorTab, routines for automatic rule generation and interpretation modules on the basis of the programming languages PROLOG and C.

Journal Article↗
PubMed1999

Are calculated log P values for some guanine derivatives by different computer programs reliable?

The log P values of n-octanol/water for some guanine derivatives, acyclovir, deoxyaciclovir and their acetyl congeners, were calculated by some commercially available computer programs for log P calculation. These values were compared with those obtained by the conventional shake-flask method. It was established that the calculations of log P values for examined guanine derivatives by these computation programs do not give reliable results.

1-Octanol↗
PubMed1997

A computer program for constructing multivariate reference models.

From a statistical point of view the simultaneous interpretation of multiple variables should be performed with a multivariate reference model rather than with multiple univariate reference intervals. A computer program for constructing and testing multivariate reference models is described. The use of the computer program is illustrated with a data set of total serum calcium concentrations and serum albumin concentrations from 222 2nd year medical students. Using a single univariate reference interval for total serum calcium, 17 students were classified as having an abnormal calcemic status while using a bivariate reference model for total serum calcium and serum albumin, 13 of these 17 students had in fact normal total serum calcium concentrations, taking into account their serum albumin concentrations.

Biometry↗
PubMedDate not supplied

Computer program for quick work scheduling of nursing staff.

A new computer program is reported that provides work schedules for nursing staff. Designed to run on the NEC PC-9801 personal computer using the N88-BASIC(86) interpreter, this program is intended for use by the senior nurses of each ward and removes most of the manual burden of staff work scheduling. The word work schedule can be created in only 90 seconds by the program and allows for individual nursing staff requests for particular work assignments.

Algorithms↗
PubMed1993

[Computer program of genetic map construction and database of gene localization].

Computer data base containing information about gene localization in the chromosomes of various organisms is composed. Computer program of genetic map constructing is created. The program represents graphically the information conserving in the data base. The data base and the program are intended for realization on the IBM-compatible computers.

Chromosome Mapping↗
PubMed1977

A computer program for the on-line computation of cardiac output from thermodilution curves.

An accurate, rapid calculation of Cardiac Output is of great importance during the treatment of critically ill patients. This paper describes a complete, self-contained mini-computer system, based on a Data General NOVA 1220 which can accurately sample data and compute the results in about 30 sec. The system uses the thermodilution method with a Swan-Ganz catheter to collect data and a weighted least-squares technique to compute the results.

Cardiac Catheterization↗
PubMed1989

A computer program in BASIC for estimation of ED50 and LD50.

A BASIC computer program for calculating ED50 and LD50 values and their confidence limits by probit analysis and weighted linear regression is presented. It also includes the Chi square procedure for testing the mathematical model and allows on-screen high resolution graphic display. The portable program can easily be modified for use in different models of microcomputers.

Animals↗
PubMed2000

Hippin: a semiautomatic computer program for selecting hip prosthesis femoral components.

This work illustrates a computer program designed to aid surgeons in selecting the hip prosthesis femoral component during the preoperation planning stage of hip replacement surgery. Starting from the processing of the patient's coxo-femoral region X-ray image, the program, called Hippin, interacts with the user to outline the femoral region, including the head and the inner contour of the proximal femur. It automatically examines all possible couplings with the patient's femur outlines from a database containing the outlines of the available prostheses created by digitizing the templates normally used in preoperation planning. The resulting images enable the surgeon to visually compare all the alternatives. In addition, the program provides numerical values for the distances between the physiological rotation and prosthesis centers, helping the surgeon in selecting from among the possibilities. The program has been validated by comparing the computer results with actual surgeon selections.

Automation↗
PubMed2000

The ability of a computer program based on the Marquette Matrix-12 short measurement matrix to replicate coding by the Minnesota ECG coding laboratory.

The study was undertaken to determine whether a computer program that uses "short measurement matrix" data from the Marquette Matrix-12 system can replicate Minnesota electrocardiogram (ECG) coding laboratory interpretations. An agreement was found between coding of median complex ECGs at the Minnesota ECG coding laboratory and coding based on Marquette Matrix-12 short measurement matrix. The comparison was based on 763 ECGs plus chest pain history and serum enzyme values for a stratified random sample of 141 patients hospitalized in 1990 or 1991 for an event coded as HICDA 410.x (acute myocardial infarction), 411 (other acute and subacute forms of ischemic heart disease), 413 (angina pectoris), or 796.9 (other ill defined and unknown causes of morbidity and mortality). The population was reconstructed from the stratified random sample to enable population-based inferences. Exact agreement between Matrix-12 and Minnesota coding laboratory interpretation on 4 ECG patterns (evolving diagnostic, diagnostic, equivocal, or other ECG pattern) was 74.5% (Kappa = 0.63 +/- 0.05) for the stratified random sample and 78.8% (Kappa = 0.66 +/- 0.05) for the reconstructed population. For coding myocardial infarction based on the ECG, serum enzyme levels, and ischemic chest pain, agreement was 91.5% (Kappa = 0.85 +/- 0.04) for the stratified random sample and 90% (Kappa = 0.83 +/- 0.04) for the reconstructed population. Although ECG interpretation by a computer program based on the short measurement matrix of the Matrix 12 system results in better agreement than prior attempts to replicate the Minnesota coding laboratory, interpretation remains unacceptably discordant.

Angina Pectoris↗
PubMed1997

SOLPRO: theory and computer program for the prediction of SOLution PROperties of rigid macromolecules and bioparticles.

Single-valued hydrodynamic coefficients of a rigid particle can be calculated from existing theories and computer programs for either bead models or ellipsoids. Starting from these coefficients, we review the procedures for the calculation of complex solution properties depending on rotational diffusion, such as the decays of electric birefringence and fluorescence anisotropy. We also describe the calculation of the scattering from factor of bead models. The hydrodynamic coefficients and solution properties can be combined to give universal, shape-dependent functions, which were initially intended for ellipsoidal particles, and are extended here for the most general case. We have implemented all three developments in a new computer program. SOLPRO, for calculation of SOLution PROperties, which can be linked to existing software for bead models or ellipsoids.

Birefringence↗
PubMed1976

A review of small canned computer programs for survey research and demographic analysis.

A variety of small canned computer programs for survey research and demographic analysis appropriate for use in developing countries are reviewed in this article. The programs discussed are SPSS (Statistical Package for the Social Sciences); CENTS, CO-CENTS, CENTS-AID, CENTS-AIE II; MINI-TAB EDIT, FREQUENCIES, TABLES, REGRESSION, CLIENT RECORD, DATES, MULT, LIFE, and PREGNANCY HISTORY; FIVFIV and SINSIN; DCL (Demographic Computer Library); MINI-TAB Population Projection, Functional Population Projection, and Family Planning Target Projection. A description and evaluation for each program of uses, instruction manuals, computer requirements, and procedures for obtaining manuals and programs are provided. Such information is intended to facilitate and encourage the use of the computer by data processors in developing countries.

Computers↗
PubMed1979

A computer program for Wiener filtering of evoked potential data.

We have developed a computer program for Wiener filtering of evoked potential data. The basic algorithm involves computation of the difference berween the power spectrum of the sweep sum and the sum of power spectra of individual sweeps. Power spectra are computed by means of the discrete Fourier transform. The program is now being run on a LSI-11 computer in a neurophysiology research laboratory to analyze somatic evoked potential data from monkeys.

Animals↗
PubMed1988

A BASIC computer program for schematic and reduced eye construction.

A simple computer program for calculating schematic and reduced eyes is presented. The user supplies distances from the front of the eye and radii of curvature of refractive surfaces (anterior and posterior cornea and lens), distance to retina, and refractive indices of ocular media (cornea, aqueous, lens, vitreous). These values are input to calculate the necessary parameters for construction of a schematic and reduced eye, using Gaussian formulae and assuming a homogenous lens. The program produces powers of optical components and of the whole eye, cardinal points of the eye, and estimates of refractive state and retinal image size. These values may be printed in tabular form or plotted to scale with a graphics plotter. The program simplifies construction of schematic eyes by allowing rapid recalculation of the eye after changing one or more input parameters.

Animals↗
PubMed1995

Interactive computer program for the analysis of cardiovascular polysomnographic recordings.

A computer program for the analysis of blood pressure, heart rate, oxygen saturation and some other polysomnographic signals is presented. The program analyzes the signals, digitized by using a 100 Hz sampling frequency, in one second resolution. The analysis and calibration periods can be entered to the program by pointing at the appropriate positions of the displayed signal with a mouse. As analysis results the program can produce statistical tables or graphical representations of the measured variables as a function of time. The program can be used in routine polysomnographic cardiovascular analysis and due to its flexibility also in experimental studies.

Blood Pressure↗
PubMed1988

CAPA--Computer Aided Pesticide Analysis. Computer program for the automated evaluation of chromatographic data for residue analysis of foods.

Pesticide residue analysis in food by means of gas chromatography with columns of different polarity and several selective detectors provides the analyst with a great number of chromatographic data. The introduction of personal computer based chromatographic data systems into research laboratories increased the efficiency of information management and organization; user designed software packages now have direct access to the stored data. The computer program CAPA (Computer Aided Pesticide Analysis) was developed for the interpretation and evaluation of chromatographic results. The program is written in TURBO PASCAL 3.0 and consists of several subprograms. In the main database all pesticides are filed in a multidimensional structure. The various subprograms have access to this catalog of retention and response data. Using the subprogram INTERPRET, which is the core of CAPA, the analyst is provided with all information necessary to interpret a gas chromatogram: identification of calibrated pesticides and estimation of their concentration. Automated screening analyses can be evaluated with the subprogram AUTOINTERPRET, an automated of INTERPRET that uses all relevant information stored in the data base. A report is produced containing the pesticides found in the sample and proposals how to confirm them best with the equipment and methods available. Finally the analyst has to make the decision about the probable presence and quantity of the indicated pesticides and to project the next confirmatory step by using INTERPRET.

Autoanalysis↗
PubMed1987

Simultaneous liquid chromatographic determination of seventeen of the major monoamine neurotransmitters, precursors and metabolites. I. Optimization of the mobile phase using factorial designs and a computer program to predict chromatograms.

Utilizing reversed-phase high-performance liquid chromatography (HPLC) with electrochemical detection and optimization of the mobile phase using factorial designs and a constructed computer program to predict chromatograms, it has been possible to obtain a satisfactory resolution of seventeen of the major monoamine neurotransmitters, precursors and metabolites. A rapid (less than 25 min) isocratic system for the simultaneous determination of 3,4-dihydroxyphenylalanine, dopamine, dihydroxyphenylacetic acid, 3-methoxytyramine, homovanillic acid, norepinephrine, normetanephrine, 3,4-dihydroxyphenylethylene glycol, 3-methoxy-4-hydroxyphenylethylene glycol, epinephrine, metanephrine, vanillylmandelic acid, 5-hydroxytryptophan, serotonin, 5-hydroxytryptophol and 5-hydroxyindoleacetic acid in addition to the internal standard isoproterenol is presented. The optimization strategy included selection of variables to optimize by a reduced factorial design a detailed study of these variables by a complete factorial design, theoretical predictions of chromatograms by a constructed computer program and test on the HPLC system. This optimization strategy can easily be applied to any problem of solute separation by liquid chromatography.

Chromatography, High Pressure Liquid↗