Analytical Quality Evaluation of the Tox21 Compound Library

The analytical quality of compounds subjected to high-throughput screening (HTS) impacts accurate interpretation of assay results, with poor quality samples potentially leading to false negatives or positives. The Tox21 “10K” library consists of over 8900 unique compounds, spanning a diverse landsca...

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Bibliographic Details
Main Author:	Ann M. Richard (1296906) (author)
Other Authors:	Dingyin Tao (488326) (author), Christopher A. LeClair (2201161) (author), William Leister (1307844) (author), Kirill V. Tretyakov (20488428) (author), Edward White (8537847) (author), Ken C. Lewis (20488431) (author), Andrea Sefler (20488434) (author), Paul Shinn (4396) (author), Bradley J. Collins (9468221) (author), Dac-Trung Nguyen (2401174) (author), Lin Ye (104111) (author), Tongan Zhao (6051860) (author), Tuan Xu (338730) (author), Antony J. Williams (132578) (author), Suramya Waidyanatha (68723) (author), Russell S. Thomas (244799) (author), Raymond Tice (4240975) (author), Anton Simeonov (85099) (author), Ruili Huang (480703) (author)
Published:	2024
Subjects:	Medicine Inorganic Chemistry Science Policy Environmental Sciences not elsewhere classified Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified tox21 ids ), reflecting likely entanglement predicted vapor pressure ongoing epa effort nuclear magnetic resonance impacts accurate interpretation aid global analysis tox21 qc spectra thirteen qc grades modify qc grades level qc score prioritized quality bins 5 quality scores 8900 unique compounds analytical quality control tox21 compound library t4 ), totaling 700 sample grades original qc spectra level qc results concentration qc indicators support hts interpretation analytical quality evaluation analytical quality quality issues support structure unstable compounds weakly correlated various analyses throughput screening summarize thousands sample loss replicate sample relate details posing opportunities pharmaceutical chemicals nmr ). modeling applications methods applied method amenability made available including liquid generating insights false negatives exceeded 90 diverse landscape based analyses assay results ambient conditions also tested 4 months
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Analytical Quality Evaluation of the Tox21 Compound Library

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