regsys
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision | ||
regsys [2013/02/27 08:01] – rkiss | regsys [2013/10/10 16:03] – flack | ||
---|---|---|---|
Line 1: | Line 1: | ||
====== Mcule Advanced Curation (MAC) ====== | ====== Mcule Advanced Curation (MAC) ====== | ||
- | The mcule structure | + | The mcule database is curated by **MAC (Mcule Advanced Curation)** that involves a rigorous molecule |
- | 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 of MAC:** high level data curation, stereochemical standardization, |
- | **Key features:** 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: |
- | ===Registration challenges=== | + | [[http:// |
+ | |||
+ | [[http:// | ||
+ | |||
+ | |||
+ | ==== Quality is important ==== | ||
+ | |||
+ | The design of screening libraries and the development of predictive drug discovery models **all start with a high quality database**. Chemical correctness is crucial because mis-drawn and imperfectly defined structures result in incorrect models, misleading predictions and inconsistent hits. Problematic structures should therefore be eliminated at the earliest possible stage from a drug discovery pipeline. | ||
+ | |||
+ | 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 plan to enable this option in future. | ||
+ | |||
+ | ==== Registration challenges | ||
Line 179: | Line 192: | ||
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. | ||
{{: | {{: |
regsys.txt · Last modified: 2013/10/19 11:36 by rkiss