The README File
The README FileQCPE Program Number: QCMP093
Program Title: Verloop Parameters for QSAR
Author: W. Hoogenstraaten
Phillips Research Laboratories
Eindhoven, The Netherlands
Converted by
Stephen B. Bowlus
SANDOZ Crop Protection
Palo Alto, California 94304
Lines of Code: 878
Platform/Language: FORTRAN (Microsoft v. 3.1 or later)
Recommended Citation: No recommended citation.
Description:
This program is used for calculating the Verloop parameters which are needed in
QSAR (Quantitative Structure-Activity Relationship) work. While the
original program was in BASIC and was ultimately converted for VAX usage,
this program is derived from the VAX version.
It is well known that in medicinal chemistry and certain related fields
the steric requirements of interactions between drug molecules and
biomolecules are often of great importance for drug-receptor interactions
as well as in connection with drug metabolism. Therefore, a need has
emerged to develop stereospecific parameters which can be used in QSAR
studies. This program generates such parameters which have proven very useful.
A number of modern QSAR packages include computation of Sterimol
parameters, but do not exactly reproduce Verloop's results. This
submission is made to preserve the original algorithm, and better assure
comparability or fidelity with historical data and results.
Note: the original documentation of STERIMOL is available
at http://www.ccl.net/cca/documents/STERIMOL_Documentation/
File List for STERIMOL Directory
- README.txt [11.6kB] :
How to use STERIMOL_QCMP093
- sterimol.tar.gz [183kB] :
Gzipped tar file with STERIMOL_QCMP093
- sterimol.zip [183kB] :
ZIP archive containing STERIMOL_QCMP093
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