Subject: Another Autodock Question

From: "Robert Sbaglia" <[email-masked]>
Date: Wed, 22 Jan 2003 12:00:44 +0100 (CET)

Hi all,

I'm starting out using Autodock but would like to use it to run large
numbers of molecules, which I have in mol2 form. I notice Autotors uses
"deftors" to produce a pdbq file which Autodock can use, however using
deftors is a bit tedious when I want to dock 100 (or more) molecules and I
want to have maximum flexibility in each compound anyway. Is there any
program which will produce automatically a pdbq file from a mol2 with all
allowed rotations?

Finally, does anyone have any other tips for using Autodock to virtually
screen large numbers of compounds?

Many thanks,
Rob Sbaglia.

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Robert Sbaglia
CERM
Polo Scientifico
Universita' degli Studi di Firenze
50019 Sesto Fiorentino (Florence)
Italy

PH: +39 055 457 4241
FAX: +39 055 457 4271