Identification of Privileged Atom-Types in Substrates of the ABC-Transporter ABCB1 (P-gp) by Random Forest Classification

M. A. DEMEL; O. KRÄMER; P. ETTMAYER; E. E. J. HAAKSMA; G. F. ECKER

doi:10.3797/scipharm.oephg.21.SL-20

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Abstract

16 April 2009

Identification of Privileged Atom-Types in Substrates of the ABC-Transporter ABCB1 (P-gp) by Random Forest Classification

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Department of Medicinal Chemistry, University of Vienna, Althanstraße 14, 1090, Vienna, Austria

Boehringer Ingelheim RCV GmbH & Co KG, Dr. Boehringer-Gasse 5-11, A-1121, Vienna, Austria

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Sci. Pharm.2009, 77(6), 187;https://doi.org/10.3797/scipharm.oephg.21.SL-20

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Abstract

The ABC-transporter ABCB1 (P-glycoprotein) is a drug efflux pump playing an important role in the transport route of drugs through tissue barriers, protection against xenobiotics, and in cancer drug resistance. Due to this, ABCB1 is notorious for limiting bioavailability of various chemical and functional unrelated drugs.

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