title: Chemical informatics and target identification in a zebrafish phenotypic screen.
abstract: Target identification is a core challenge in chemical genetics. Here we use chemical similarity to computationally predict the targets of 586 compounds that were active in a zebrafish behavioral assay. Among 20 predictions tested, 11 compounds had activities ranging from 1 nM to 10,000 nM on the predicted targets. The roles of two of these targets were tested in the original zebrafish phenotype. Prediction of targets from chemotype is rapid and may be generally applicable.
authors.affiliation: Department of Pharmaceutical Chemistry, University of California, San Francisco, California, USA.
authors.forename: Christian
authors.initials: C
authors.lastname: Laggner
authors.forename: David
authors.initials: D
authors.lastname: Kokel
authors.forename: Vincent
authors.initials: V
authors.lastname: Setola
authors.forename: Alexandra
authors.initials: A
authors.lastname: Tolia
authors.forename: Henry
authors.initials: H
authors.lastname: Lin
authors.forename: John J
authors.initials: JJ
authors.lastname: Irwin
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Keiser
authors.forename: Chung Yan J
authors.initials: CY
authors.lastname: Cheung
authors.forename: Daniel L
authors.initials: DL
authors.lastname: Minor
authors.forename: Bryan L
authors.initials: BL
authors.lastname: Roth
authors.forename: Randall T
authors.initials: RT
authors.lastname: Peterson
authors.forename: Brian K
authors.initials: BK
authors.lastname: Shoichet
mesh_terms: D000818:Animals; D001522:Behavior, Animal / Q000187:drug effects; D003198:Computer Simulation; D004305:Dose-Response Relationship, Drug; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D010641:Phenotype; D013329:Structure-Activity Relationship; D015027:Zebrafish