regsys
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regsys [2013/02/27 08:06] – 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, | ||
- | ==== 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 is primarily designed to handle chemical structures coming from different data sources, mainly from chemical suppliers, and load the structures into the mcule database. This is a non-trivial task which requires a careful structure check and preparation procedure. To reach a high curation level, the registration system should ensure database | + | [[http://mcule-blog.s3.amazonaws.com/ |
- | 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 by default. We will enable this option in future. | ||
- | **Key features:** high level data curation, stereochemical standardization, robust novelty | + | ==== Quality is important ==== |
+ | |||
+ | The design of screening libraries and the development of predictive drug discovery models | ||
+ | |||
+ | The mcule structure registration system is primarily designed to correctly handle chemical structures coming from different | ||
+ | |||
+ | **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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===== 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.1361952411.txt.gz · Last modified: 2013/02/27 08:06 by rkiss