regsys
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regsys [2013/02/27 08:10] – 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, | ||
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+ | **Key features of MAC:** high level data curation, stereochemical standardization, | ||
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+ | Continue reading for more information about MAC, or check our presentations from the 244th National Meeting of American Chemical Society: | ||
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+ | [[http:// | ||
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+ | [[http:// | ||
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==== Quality is important ==== | ==== Quality is important ==== | ||
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The mcule structure registration system is primarily designed to correctly 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 quality in terms of structure correctness, | The mcule structure registration system is primarily designed to correctly 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 quality in terms of structure correctness, | ||
- | **All molecules with an MCULE ID have been processed by MAC**. User uploaded molecules are not processed by MAC by default. We will 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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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