AutoDock User Guide

Automated Docking of Flexible Ligands to Receptors

Version 2.4

Garrett M. Morris, David S. Goodsell, & Ruth Huey
 Arthur J. Olson

This web page is still under construction. It is based on a poor conversion by "Quadralay WebWorks HTML Lite 1.5.1" (part of FrameMaker 5) which does not convert tables, equations, figures, symbols, superscripts and subscripts. There may be equations and figures missing. You can obtain the PostScript version of this user guide from here.

Comments, suggestions, feedback and bug reports regarding the use of AutoDock are welcome; e-mail Garrett Morris.

E-mail addresses:

Arthur J. Olson, Ph.D.: olson@scripps.edu
Peggy Graber, Administrative Assistant: graber@scripps.edu
Garrett M. Morris, M.A., D.Phil. garrett@scripps.edu
David S. Goodsell, Ph.D. goodsell@scripps.edu
Ruth Huey, Ph.D. rhuey@scripps.edu

FAX: (619) 784-2860

AutoDock, Copyright © 1994, 1995

The Scripps Research Institute,
Department of Molecular Biology,
Mail Drop MB-5,
10550 North Torrey Pines Road,
La Jolla,
CA 92037, USA.

Modification date: November 15, 1995.

1. Contents

Introduction to AutoDock

1. Introduction

 The program AutoDock was developed to provide a procedure for predicting the interaction of small molecules with macromolecular targets. The motivation for this work arises from problems in the design of bioactive compounds, and in particular the field of computer aided drug design. Progress in biomolecular x-ray crystallography has provided a number of important protein and nucleic acid structures that could be targets for bioactive agents in the control of disease, or as agricultural agents. The precise interaction of such agents or candidates is important in the development process. Our goal has been to provide a computational tool to aid in this process.