regsys
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regsys [2013/02/27 08:06] – rkiss | regsys [2013/10/10 16:03] – flack | ||
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The mcule database is curated by **MAC (Mcule Advanced Curation)** that involves a rigorous molecule registration system based on more than 80 structural checks, standardization, | The mcule database is curated by **MAC (Mcule Advanced Curation)** that involves a rigorous molecule registration system based on more than 80 structural checks, standardization, | ||
- | ==== Quality is important ==== | + | **Key features of MAC:** high level data curation, stereochemical standardization, |
- | The design of screening libraries and the development | + | Continue reading for more information about MAC, or check our presentations from the 244th National Meeting |
+ | [[http:// | ||
- | The mcule structure registration system | + | [[http://mcule-blog.s3.amazonaws.com/ |
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+ | ==== Quality | ||
+ | |||
+ | The design of screening libraries | ||
- | All molecules with an MCULE ID have been processed by the mcule structure registration system. User uploaded molecules are not processed by the mcule structure registration system | + | The mcule structure registration system |
- | **Key features:** high level data curation, stereochemical standardization, | + | **All molecules with an MCULE ID have been processed by MAC**. User uploaded molecules are not processed by MAC by default. We plan to enable this option in future. |
- | ===Registration challenges=== | + | ==== Registration challenges |
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In most cases the system is also capable of identifying the main components, which can serve as the input set for virtual screens. | In most cases the system is also capable of identifying the main components, which can serve as the input set for virtual screens. | ||
- | You can see below the index page of compound [[https:// | + | You can see below the index page of compound [[https:// |
(uncertainty is marked by crossed double bond). Counter ions are marked, and component multiplicities are assigned correctly by the system. | (uncertainty is marked by crossed double bond). Counter ions are marked, and component multiplicities are assigned correctly by the system. | ||
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regsys.txt · Last modified: 2013/10/19 11:36 by rkiss