In silico prediction of cytochrome P450 2D6 and 3A4 inhibition using Gaussian kernel weighted k-nearest neighbor and extended connectivity fingerprints, including structural fragment analysis of inhibitors versus noninhibitors

B.F. Jensen; C. Vind; S.B. Padkjær; Per B. Brockhoff; H.H. Refsgaard

doi:10.1021/jm060333s

In silico prediction of cytochrome P450 2D6 and 3A4 inhibition using Gaussian kernel weighted k-nearest neighbor and extended connectivity fingerprints, including structural fragment analysis of inhibitors versus noninhibitors

B.F. Jensen, C. Vind, S.B. Padkjær, Per B. Brockhoff, H.H. Refsgaard

Research output: Contribution to journal › Journal article › Research › peer-review

Original language	English
Journal	Journal of Medicinal Chemistry
Volume	50
Issue number	3
Pages (from-to)	501-511
ISSN	0022-2623
DOIs	https://doi.org/10.1021/jm060333s
Publication status	Published - 2007

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Jensen, B. F., Vind, C., Padkjær, S. B., Brockhoff, P. B., & Refsgaard, H. H. (2007). In silico prediction of cytochrome P450 2D6 and 3A4 inhibition using Gaussian kernel weighted k-nearest neighbor and extended connectivity fingerprints, including structural fragment analysis of inhibitors versus noninhibitors. Journal of Medicinal Chemistry, 50(3), 501-511. https://doi.org/10.1021/jm060333s

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title = "In silico prediction of cytochrome P450 2D6 and 3A4 inhibition using Gaussian kernel weighted k-nearest neighbor and extended connectivity fingerprints, including structural fragment analysis of inhibitors versus noninhibitors",

author = "B.F. Jensen and C. Vind and S.B. Padkj{\ae}r and Brockhoff, {Per B.} and H.H. Refsgaard",

year = "2007",

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journal = "Journal of Medicinal Chemistry",

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Jensen, BF, Vind, C, Padkjær, SB, Brockhoff, PB & Refsgaard, HH 2007, 'In silico prediction of cytochrome P450 2D6 and 3A4 inhibition using Gaussian kernel weighted k-nearest neighbor and extended connectivity fingerprints, including structural fragment analysis of inhibitors versus noninhibitors', Journal of Medicinal Chemistry, vol. 50, no. 3, pp. 501-511. https://doi.org/10.1021/jm060333s

In silico prediction of cytochrome P450 2D6 and 3A4 inhibition using Gaussian kernel weighted k-nearest neighbor and extended connectivity fingerprints, including structural fragment analysis of inhibitors versus noninhibitors. / Jensen, B.F.; Vind, C.; Padkjær, S.B. et al.
In: Journal of Medicinal Chemistry, Vol. 50, No. 3, 2007, p. 501-511.

Research output: Contribution to journal › Journal article › Research › peer-review

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T1 - In silico prediction of cytochrome P450 2D6 and 3A4 inhibition using Gaussian kernel weighted k-nearest neighbor and extended connectivity fingerprints, including structural fragment analysis of inhibitors versus noninhibitors

AU - Jensen, B.F.

AU - Vind, C.

AU - Padkjær, S.B.

AU - Brockhoff, Per B.

AU - Refsgaard, H.H.

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