Compound collections at KU 1947–2017: cheminformatic analysis and computational protein target prediction
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DOI: 10.1007/s00044-020-02571-y
Abstract: We report the comparison of two small-molecule collections synthesized at KU at two different eras. We used a machine learning tool to classify the compounds in these collections by their predicted protein targets. The analyses… read more here.
Keywords: 1947 2017; compound collections; collections 1947; chemistry ... See more keywords
Bioactive Compound Collections: From Design to Target Identification
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DOI: 10.1016/j.chempr.2018.01.012
Abstract: Summary The discovery of bioactive compounds underpins many areas of basic biomedical research and constitutes a large part of medicinal chemistry and chemical biology. Synthetic chemistry is now able to provide almost any drug-like molecule… read more here.
Keywords: compound collections; bioactive compound; chemistry; biology ... See more keywords
Exploration of Ultralarge Compound Collections for Drug Discovery
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DOI: 10.1021/acs.jcim.2c00224
Abstract: Designing new medicines more cheaply and quickly is tightly linked to the quest of exploring chemical space more widely and efficiently. Chemical space is monumentally large, but recent advances in computer software and hardware have… read more here.
Keywords: ultralarge compound; space; compound collections; chemical space ... See more keywords