ADT

Introduction

Ligand

Grid

Docking

Run

Analyze

Example: HIV-1 Protease Inhibitor, XK-263

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Run :

Run AutoGrid :

Using Autostart to start AutoGrid and AutoDock runs.

Select a macro to set host and executable. Hosts dictionary defines available macros. These may be added to the session via 'Edit Hosts Dictionary' or defined in the user's .adrc.  The LocalHost is always available. Currently this assumes that the autodock executables are in the user's path and are called 'autogrid3' and 'autodock3'. This can be editted.

Setting the program pathname

Selecting the parameter file

Selecting the log file

for interactive queue machines, setting the job priority

for nqe machines, setting the time limit and number of processes

launching the job.

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Run :

Run AutoDock :

Please Note:  AutoDock3.05 (or later versions) must be used in order to look at  docking results with the Analyze section of adt .

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Run :

Process Manager :

• managing  jobs on interactive machines

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Run :

Edit Hosts Dictionary:

• add or delete macros which define combinations of machines and executables

ADT

Introduction

Ligand

Grid

Docking

Run

Analyze