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Reference clustered chemical space (A) with projections of the <t>Spectrum</t> <t>Library</t> (B) and Enamine HTS <t>collection</t> (C). Clusters and centers are represented in color, and projected datasets are represented in black. Clusters 0–5 are represented in purple, red, green, cyan, indigo, and yellow, respectively.
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Reference clustered chemical space (A) with projections of the <t>Spectrum</t> <t>Library</t> (B) and Enamine HTS <t>collection</t> (C). Clusters and centers are represented in color, and projected datasets are represented in black. Clusters 0–5 are represented in purple, red, green, cyan, indigo, and yellow, respectively.
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Reference clustered chemical space (A) with projections of the <t>Spectrum</t> <t>Library</t> (B) and Enamine HTS <t>collection</t> (C). Clusters and centers are represented in color, and projected datasets are represented in black. Clusters 0–5 are represented in purple, red, green, cyan, indigo, and yellow, respectively.
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Reference clustered chemical space (A) with projections of the Spectrum Library (B) and Enamine HTS collection (C). Clusters and centers are represented in color, and projected datasets are represented in black. Clusters 0–5 are represented in purple, red, green, cyan, indigo, and yellow, respectively.

Journal: Journal of Chemical Information and Modeling

Article Title: Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells

doi: 10.1021/acs.jcim.3c00220

Figure Lengend Snippet: Reference clustered chemical space (A) with projections of the Spectrum Library (B) and Enamine HTS collection (C). Clusters and centers are represented in color, and projected datasets are represented in black. Clusters 0–5 are represented in purple, red, green, cyan, indigo, and yellow, respectively.

Article Snippet: The Spectrum Collection compound library (Microsource Discovery Systems) was selected as the training dataset because of its wide representation of bioactive compounds, providing an extensive chemical space coverage of the drug-like compounds.

Techniques: