Seeking Lead Compounds

Prediction of Pharmacological Effects

MSLCpd provides a method to seek lead compounds by prediction of pharmacological effects. Coordinates of a compound are obtained by parameters that are obtained on the basis of its structure. It is predicted that a pharmacological effect of an objective compound is identical with that of descriptive compounds, when the former is plotted within a region set by the latter. A prediction result with a consideration is shown in the table I. A selection of descriptive compounds(default) is shown in the page of structure-activity relationships. The down-loadable program does not contain prediction of biological activity and physical chemical property.

Table I. Compounds, selection and prediction result.
compounds(198) of various skeletons selection by user :
all the files are selected		 prediction result
no. file name descriptive objective lead compound not predicted
1
2
3
4
5
 Analgesic and Anti-inflammatory
Active as Anti-inflammatory
Inactive as Anti-inflammatory
Anti-psychosis and Anti-depressant
Active as Anti-ulcer
 42 (default) 8
48
23
46
31
   5 (63%) right
11 (23%) right
  2 ( 9%) wrong
  0
  1 ( 3%) wrong *a)
   3 ( 37%)
37 ( 77%)
21 ( 91%) right
46 (100%) right *a)
30 ( 97%) right *a)
6 molecular designed compounds closed: shareware
*a) It is supposed that all the compounds in the file are inactive as analgesic and anti-inflammatory.

Download of PMSLCpd.exe (2100 k-bytes)
Characteristic 1: A method to obtain a parameter on the basis of a structure.
Characteristic 2: A method to obtain a coordinate of a region by a parameter.
OS: Windows 95     Shareware: Reading only and 14 days
Author: Tetsutaro Hayasaka     E-mail: tetsuhaya@nifty.com
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