Biomedical subjects

P J Zielinski

Publications and source records attributed to P J Zielinski.

2 recordsLinked to original sources

PubMed1998

AGANTG: a Microsoft EXCEL 5.0-visual basic routine for the analysis of dose-response data.

A Microsoft EXCEL 5.0 program was developed to evaluate data from biochemical and functional bioassays, an important step in drug discovery. The program accommodates both agonist and antagonist data. The program, written entirely in Visual Basic, is compatible with both Macintosh and PC platforms. Data are conveniently entered into a worksheet following only a few simple rules. The program performs complex data analysis and outputs calculated and graphic results to EXCEL worksheets. A set-up routine with a convenient dialog box offers the user controls regarding data analysis and results formats. After determining if the data are from an agonist or antagonist assay, the program automatically performs the analysis and outputs results in the proper format. Calculations support Schild analysis for antagonists. An agonist and antagonist were analyzed to illustrate program usage and results generated by the analysis. EXCEL-Visual Basic is a useful and convenient tool for evaluating bioassay data. Data entry is greatly simplified and custom reports can be generated with relative ease. Data are stored in a format that allows for easy editing re-analysis.

Computers↗

PubMed1997

A Monte Carlo method for finding important ligand fragments from receptor data.

A simulated annealing method for finding important ligand fragments is described. At a given temperature, ligand fragments are randomly selected and randomly placed within the given receptor cavity, often replacing or forming bonds with existing ligand fragments. For each new ligand fragment combination, the bonded, nonbonded, polarization and solvation energies of the new ligand-receptor system are compared to the previous configuration. Acceptance or rejection of the new system is decided using the Boltzmann distribution e-E/kT, where E is the energy difference between the old and new systems, k is the Boltzmann constant and T is the temperature. Thus, energetically unfavorable fragment switches are sometimes accepted, sacrificing immediate energy gains in the interest of findings a system with minimum energy. By lowering the temperature, the rate of unfavorable switches decreases and energetically favorable combinations become more difficult to change. The process is terminated when the frequency of switches becomes too small. As a test, the method predicted positions and types of important ligand fragments for neuraminidase that were in accord with the known ligand, sialic acid.

Algorithms↗