Description of the program Compligset:

Further analysis of the data provided by the program Dockres

Mihaly Mezei

Department of Pharmacological Sciences,
Icahn School of Medicine at Mount Sinai,
New York, NY 10029

Dec. 16, 2019.

The program Compligset operates on the results of docking runs, in most caes processed by Dockres. The following inputs are implmented:

Most operations require the user to specify the number of ligands to be searched from each list (Nsearch).

If ligand names contaning '_' or '-' are seen (that are usually indicating different tautomers of the same ligand), the user has to specify if the '_*' or '-*' part can be ignored in the ligand names.

The user can also specify minimum COM-COM distance and minimum RMSD thresholds, beyond which two ligand poses will be treated as different ligands (and labeled accordingly)

The following operations are implemented:

Compilation of the program

The program is written in Fortran 77. Its size is governed by the parameters (the number between the braces is the value set in the source code), established in the first line of the program

It should be compiled at the highest optimization level for maximum speed. For example, using the g77 compiler the compilation can be executed by

g77 -O4 -o compligset.exe compligset.f