regsys
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
regsys [2013/02/27 08:06] – rkiss | regsys [2013/02/27 08:16] – rkiss | ||
---|---|---|---|
Line 2: | Line 2: | ||
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, | ||
+ | |||
+ | Continue reading for more information about MAC, or check our presentations from the 244th National Meeting of American Chemical Society: | ||
+ | |||
+ | [[http:// | ||
+ | |||
+ | [[http:// | ||
+ | |||
==== Quality is important ==== | ==== Quality is important ==== | ||
Line 7: | Line 14: | ||
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 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, | ||
- | 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 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. |
- | + | ||
- | 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 | + | |
- | **Key features:** high level data curation, stereochemical standardization, | + | **Key features:** high level data curation, stereochemical standardization, |
- | ===Registration challenges=== | + | ==== Registration challenges |
regsys.txt · Last modified: 2013/10/19 11:36 by rkiss