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- W1964733965 abstract "Consensus virtual screening models were generated and validated utilizing a set of known human epidermal growth factor receptor-2 (HER2) inhibitors and modeled HER2 active and inactive state structures. The virtual screening models were successfully employed to discover a set of structurally diverse compounds with growth inhibitory activity against HER2-overexpressing SKBR3 breast cancer cell line. A search of a 3D database containing 350000 small-molecules using the consensus models retrieved 531 potential hits. Of the 531 hits, 57 were selected for testing in SKBR3 cells on the basis of structural novelty and desirable drug-like properties. Seven compounds inhibited growth of SKBR3 cells with IC50 values <10 µM. These lead compounds have desirable physicochemical properties and are excellent candidates for further optimization." @default.
- W1964733965 created "2016-06-24" @default.
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- W1964733965 date "2008-05-24" @default.
- W1964733965 modified "2023-10-08" @default.
- W1964733965 title "Discovery of Novel Small-Molecule Inhibitors of Human Epidermal Growth Factor Receptor-2: Combined Ligand and Target-Based Approach" @default.
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- W1964733965 doi "https://doi.org/10.1021/jm7013875" @default.
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