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/