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Under ligand based lead compounds optimization, QSAR study of the bioactive compounds plays a useful role for screening of new potential lead compounds.
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These compounds serve as starting points for further compound optimization.
Chemical transformations have been used to direct compound optimization efforts towards defined activity profiles [3].
MS/MS experiments were generated using the compound optimization mode in the software Analyst V 1.6.
There are many stages in the drug discovery/development process from target identification, assay design, and screening through to compound optimization, pharmacology, and testing in animal models.
What lessons can we learn from a combined approach and how does this help with compound optimization?
Compound optimization was performed manually using Analyst software V1.6.2 (Sciex) following infusion of reference standards of thymidine and D3-TdR.
This study also demonstrates the validity of structure-guided approaches to focused library design and lead compound optimization.
Because the compound optimization and pharmacological research are in very late stage, we focus on the early stage of antiviral discovery in this work.
The ion pairs of precursor-to-product for MRM detection were generated by the Compound Optimization which was embedded in the Analyst software.
Although informatics has a crucial role in addressing the challenges of modern compound optimization, it is arguably still undervalued and underutilized.
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