Rescore: ClusPro and PatchDock result analysis

Mihaly Mezei

Department of Pharmacological Sciences,

Icahn School of Medicine at Mount Sinai

New York, NY 10029

Aug 11, 2020.

The program reads the score file and the files of putative complexes produced by ClusPro or PatchDock, as well as an assumed experimental structure of the complex and calculates the RMSD between each model and the experimental structure. Furthermore, it produces an altered score based on interface statistics [M. Mezei, Algorithms, 8, 92-99 (2015). DOI:10.3390/a8020092]. that has been shown to likely improve the ranking of the experinetal(-like) model (if any) [M. Mezei, Proteins, 85, 235-241 (2017). DOI:10.1002/prot.25209].

The program can be run as rescore [directive argument] [directive argument]... where
-sfScore file
-xfX-ray file
-mfModel root
-mdModel directory
-dsData source (CP|PD)


Results will be written to a file <Model root>_rescore.res

The program is written in Fortran-77 and can be compiled with any Fortran compiler, including GNU fortran:

f77 -o rescore rescore.f

to obtain the executable rescore