Preparing dockfiles using TLDR

Revision as of 18:43, 9 August 2022 by Frodo (talk | contribs) (→‎step 1. Download sample data: asdf)
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This page describes how to use TLDR:blaster2.0 service to create dockfiles for large scale docking.

step 1. Download sample data


== step 2. submit jobs to TLDR

Step 2. Prepare receptor for docking. In general, preparing a receptor for a docking campaign requires an expert. There are simply too many permutations and combinations to offer a universal, automatic solution to the preparation of any receptor for docking. Fortunately, for some cases the preparation can be done automatically. We have therefore developed an automated approach to receptor preparation (blastermaster2.0) and made it available via a website ( [Knight, 2022]. Even easier, for the 40 DUDEZ benchmarking targets, the receptors have been prepared in advance and may simply be downloaded. Sample data for 40 targets are available at For illustration, we will use the prepared model for the beta2 adrenergic receptor,

== step 3. wait for email indicating blastermaster 2.0 is finished.

step 4. inspect results. be sure docking is working, then use for AWS docking run