regsys
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regsys [2013/02/27 08:16] – rkiss | regsys [2013/10/19 11:36] (current) – [Process outline] rkiss | ||
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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, | ||
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+ | **Key features of MAC:** high level data curation, stereochemical standardization, | ||
Continue reading for more information about MAC, or check our presentations from the 244th National Meeting of American Chemical Society: | Continue reading for more information about MAC, or check our presentations from the 244th National Meeting of American Chemical Society: | ||
- | [[http:// | + | |
+ | [[http:// | ||
[[http:// | [[http:// | ||
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**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. | **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. | ||
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- | **Key features:** high level data curation, stereochemical standardization, | ||
==== Registration challenges ==== | ==== Registration challenges ==== | ||
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===== Process outline ===== | ===== Process outline ===== | ||
- | The whole registration process can be divided into seven different stages. It begins with the revision of stereo configurations, | + | The whole registration process can be divided into seven different stages. It begins with the revision of stereo configurations, |
|Stage A |Enforcing [[stereonotations|standard stereo representation]]; | |Stage A |Enforcing [[stereonotations|standard stereo representation]]; | ||
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As a result, input entries as well as their components are registered at two levels: tautomer and protonation state independent [[structurelevels|compound level]] with tautomer detection and tautomer and protonation state dependent [[structurelevels|structure level]] without tautomer detection. | As a result, input entries as well as their components are registered at two levels: tautomer and protonation state independent [[structurelevels|compound level]] with tautomer detection and tautomer and protonation state dependent [[structurelevels|structure level]] without tautomer detection. | ||
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===== Registration process ===== | ===== Registration process ===== | ||
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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.1361953000.txt.gz · Last modified: 2013/02/27 08:16 by rkiss