regsys
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regsys [2012/11/07 12:41] – rkiss | regsys [2013/02/27 08:04] – rkiss | ||
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- | ====== The mcule structure | + | ====== |
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+ | The mcule database is curated by MAC (Mcule Advanced Curation) that involves a rigorous molecule | ||
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+ | ==== Quality is important | ||
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+ | 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 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, | ||
- | Molecules | + | All molecules |
**Key features:** high level data curation, stereochemical standardization, | **Key features:** high level data curation, stereochemical standardization, |
regsys.txt · Last modified: 2013/10/19 11:36 by rkiss