Scoreopt

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Overview

Scoreopt allows you to rescore poses after a docking run is complete

Usage

Before using scoreopt, you should have a pdb (or eel1 or mol2) file with the poses to be rescored.

$mud/doscoreopt.csh  <filename.eel1> <path to grids>


Output is combine.rescores ( in the form of combine.scores )

<id> <shape> <elect> <VdW> <polar solv> <apolar solv> <total> <subdir>


If You Have Problems

If you do not have an eel1 file or things are not running smoothly with your pdb file here are two options of how to get around it.

An eel1 file can be automatically created for you with this script:

 $mud/to_eel1.csh your.pdb (see http://wiki.bkslab.org/index.php/Analysing_the_results for further directions)

If you have special molecules the other way to approch this problem is to:

a) read your pdb into chimera

b) add hydrogens in chimera ('Tools_>Structure Editing->AddH' show labels at that time 'Actions->Lable->IDATM type' and make sure you are happy with the molecule)

c) charge the molecule in chimera ('Tools->Structure Editing-> AddCharge')

d) write out the molecule out as a filename.mol2

e) run the scoreopt script from above


If things are still not working just see the header of the .mol2 file and make sure that the header is in the correct format (there should only be 5 lines between @<TRIPOS>MOLECULE and @<TRIPOS>ATOM, and the new to_eel1.mol2 created in line two should have a new label in the format of four letters and eight numbers ie. AAAA12345678.)

WRONG Header !!!!!


@<TRIPOS>MOLECULE

obj16.pdb

15 15 1 0 0

SMALL

NO_CHARGES


@<TRIPOS>ATOM


RIGHT Header !!!!


@<TRIPOS>MOLECULE

TEMP12345678

24 24 0 0 0

SMALL

USER_CHARGES


@<TRIPOS>ATOM