How to generate average APF for multiple superimposed ligands

[Andrew Orry]

Q.  How to generate average APF for multiple superimposed ligands?

A.

to generate average APF for multiple superimposed ligands use"

macro e3dMakeAPFMaps as_lig r_wAPF (3.) r_rAPF (1.2) r_wLipo (1.) r_wPolar (1.) s_occupancy ("") r_step (0.5) auto

 

In particular polar and lipophilic regions can be separately weighted (r_wLipo and r_wPolar)

Example:

build smiles “CCO”

build smiles “CCN”

LIGAND.box = Box( a_*. )

e3dMakeAPFMaps a_*. 3. 1.2 1. 1. "" 0.5