DOCK Blaster:Broken molecules

Revision as of 19:04, 31 August 2009 by Frodo (talk | contribs)
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You may at first be somewhat alarmed to see a number of broken molecules at the top of a DOCK Blaster hit list.

First, please do not panic.

These are a side effect of a very high throughput approach to molecular docking that makes it possible for us to offer free docking for everyone on our website.

It is quite normal to have a small number of "broken" molecules among the top 50 compounds. If you see one, please just skip the molecule and move on to the next one. That is what we do.

The most common feature of broken molecules is sulfones, sometimes part of sulfonamides. Molecules appear disconnected, often with oxygens freely floating in space nearby.

In addition to broken molecules, there are also molecules that are probably wrong: wrong tautomers, wrong protonated states, wrong conformations.

In all cases, if you find a broken molecule, you can tell us about it in several ways.

1. You can use the "flag" icon next to each molecule to tell us what is wrong.

2. You can write a wiki page to document the problem you see

3. You can write to support at describing the problem

Thank you for your patience. We hope you agree that as undesirable as broken molecules are, they are a relatively small price to pay for a free service. We also hope to eradicate all of these brokens from our database in a campaign we are calling "the global war on error". (Thanks to G Bricogne for this).

The global war on error