Self-organizing maps for identification of new inhibitors of P-glycoprotein.
Self-organizing maps were trained to separate high- and low-active propafenone-type inhibitors of P-glycoprotein. The trained maps were subsequently used to identify highly active compounds in a virtual screen of the SPECS compound library.
Kaiser
Dominik
D
Emerging Focus Pharmacoinformatics, Department of Medicinal Chemistry, University of Vienna, Althanstrasse 14, 1090 Wien, Austria.
Terfloth
Lothar
L
Kopp
Stephan
S
Schulz
Jan
J
de Laet
Randolf
R
Chiba
Peter
P
Ecker
Gerhard F
GF
Gasteiger
Johann
J
D020168:ATP Binding Cassette Transporter, Subfamily B, Member 1 / Q000037:antagonists & inhibitors* / Q000737:chemistry*; D016208:Databases, Factual; D004351:Drug Resistance; D011405:Propafenone / Q000031:analogs & derivatives / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship
D020168:ATP Binding Cassette Transporter, Subfamily B, Member 1; D011405:Propafenone