Publications

Predicted Biological Activity of Purchasable Chemical Space

Predicted Biological Activity of Purchasable Chemical Space

J Chem Inf Model. 2018 Jan 22. Irwin JJ, Gaskins G, Sterling T, Mysinger MM, Keiser MJ.

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Evolutionarily Conserved Roles for Blood-Brain Barrier Xenobiotic Transporters in Endogenous Steroid Partitioning and Behavior

Evolutionarily Conserved Roles for Blood-Brain Barrier Xenobiotic Transporters in Endogenous Steroid Partitioning and Behavior

Cell Rep. 2017 Oct 31. Hindle SJ, Munji RN, Dolghih E, Gaskins G, Orng S, Ishimoto H, Soung A, DeSalvo M, Kitamoto T, Keiser MJ, Jacobson MP, Daneman R, Bainton RJ.

doi bioRxiv

A Simple Representation of Three-Dimensional Molecular Structure

A Simple Representation of Three-Dimensional Molecular Structure

J Med Chem. 2017 Sep 14. Axen SD, Huang XP, Caceres EL, Gendelev L, Roth BL, Keiser MJ.

doi bioRxiv

Zebrafish behavioral profiling identifies multitarget antipsychotic-like compounds

Zebrafish behavioral profiling identifies multitarget antipsychotic-like compounds

Nat Chem Biol. 2016 Jul. Bruni G, Rennekamp AJ, Velenich A, McCarroll M, Gendelev L, Fertsch E, Taylor J, Lakhani P, Lensen D, Evron T, Lorello PJ, Huang XP, Kolczewski S, Carey G, Caldarone BJ, Prinssen E, Roth BL, Keiser MJ, Peterson RT, Kokel D.

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Leveraging Large-scale Behavioral Profiling in Zebrafish to Explore Neuroactive Polypharmacology

Leveraging Large-scale Behavioral Profiling in Zebrafish to Explore Neuroactive Polypharmacology

ACS Chem Biol. 2016 Apr 15. McCarroll MN, Gendelev L, Keiser MJ, Kokel D.

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Polygenic overlap between schizophrenia risk and antipsychotic response: a genomic medicine approach

Polygenic overlap between schizophrenia risk and antipsychotic response: a genomic medicine approach

Lancet Psychiatry. 2016 Apr. Ruderfer DM, Charney AW, Readhead B, Kidd BA, Kahler AK, Kenny PJ, Keiser MJ, Moran JL, Hultman CM, Scott SA, Sullivan PF, Purcell SM, Dudley JT, Sklar P.

doi

Prediction and validation of enzyme and transporter off-targets for metformin

Prediction and validation of enzyme and transporter off-targets for metformin

J Pharmacokinet Pharmacodyn. 2015 Oct. Yee SW, Lin L, Merski M, Keiser MJ, Gupta A, Zhang Y, Chien HC, Shoichet BK, Giacomini KM.

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Systems pharmacology augments drug safety surveillance

Systems pharmacology augments drug safety surveillance

Clin Pharmacol Ther. 2015 Feb. Lorberbaum T, Nasir M, Keiser MJ, Vilar S, Hripcsak G, Tatonetti NP.

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In silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feeding

In silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feeding

PLoS Biol. 2013 Nov. Lemieux GA, Keiser MJ, Sassano MF, Laggner C, Mayer F, Bainton RJ, Werb Z, Roth BL, Shoichet BK, Ashrafi K.

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Large-scale prediction and testing of drug activity on side-effect targets

Large-scale prediction and testing of drug activity on side-effect targets

Nature. 2012 Jun 10. Lounkine E, Keiser MJ, Whitebread S, Mikhailov D, Hamon J, Jenkins JL, Lavan P, Weber E, Doak AK, Cote S, Shoichet BK, Urban L.

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Chemical informatics and target identification in a zebrafish phenotypic screen

Chemical informatics and target identification in a zebrafish phenotypic screen

Nat Chem Biol. 2011 Dec 18. Laggner C, Kokel D, Setola V, Tolia A, Lin H, Irwin JJ, Keiser MJ, Cheung CY, Minor DL Jr, Roth BL, Peterson RT, Shoichet BK.

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The presynaptic component of the serotonergic system is required for clozapine's efficacy

The presynaptic component of the serotonergic system is required for clozapine's efficacy

Neuropsychopharmacology. 2011 Feb. Yadav PN, Abbas AI, Farrell MS, Setola V, Sciaky N, Huang XP, Kroeze WK, Crawford LK, Piel DA, Keiser MJ, Irwin JJ, Shoichet BK, Deneris ES, Gingrich J, Beck SG, Roth BL.

doi

The chemical basis of pharmacology

The chemical basis of pharmacology

Biochemistry. 2010 Dec 7. Keiser MJ, Irwin JJ, Shoichet BK.

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Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors

Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors

J Med Chem. 2010 Jul 8. Ferreira RS, Simeonov A, Jadhav A, Eidam O, Mott BT, Keiser MJ, McKerrow JH, Maloney DJ, Irwin JJ, Shoichet BK.

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Prediction and evaluation of protein farnesyltransferase inhibition by commercial drugs

Prediction and evaluation of protein farnesyltransferase inhibition by commercial drugs

J Med Chem. 2010 Mar 25. DeGraw AJ, Keiser MJ, Ochocki JD, Shoichet BK, Distefano MD.

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A pilot study of the pharmacodynamic impact of SSRI drug selection and beta-1 receptor genotype (ADRB1) on cardiac vital signs in depressed patients: a novel pharmacogenetic approach

A pilot study of the pharmacodynamic impact of SSRI drug selection and beta-1 receptor genotype (ADRB1) on cardiac vital signs in depressed patients: a novel pharmacogenetic approach

Psychopharmacol Bull. 2010. Thomas KL, Ellingrod VL, Bishop JR, Keiser MJ.

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Predicting new molecular targets for known drugs

Predicting new molecular targets for known drugs

Nature. 2009 Nov 12. Keiser MJ, Setola V, Irwin JJ, Laggner C, Abbas AI, Hufeisen SJ, Jensen NH, Kuijer MB, Matos RC, Tran TB, Whaley R, Glennon RA, Hert J, Thomas KL, Edwards DD, Shoichet BK, Roth BL.

doi

A mapping of drug space from the viewpoint of small molecule metabolism

A mapping of drug space from the viewpoint of small molecule metabolism

PLoS Comput Biol. 2009 Aug. Adams JC, Keiser MJ, Basuino L, Chambers HF, Lee DS, Wiest OG, Babbitt PC.

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Quantifying biogenic bias in screening libraries

Quantifying biogenic bias in screening libraries

Nat Chem Biol. 2009 Jul. Hert J, Irwin JJ, Laggner C, Keiser MJ, Shoichet BK.

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Off-target networks derived from ligand set similarity

Off-target networks derived from ligand set similarity

Methods Mol Biol. 2009. Keiser MJ, Hert J.

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Quantifying the relationships among drug classes

Quantifying the relationships among drug classes

J Chem Inf Model. 2008 Apr. Hert J, Keiser MJ, Irwin JJ, Oprea TI, Shoichet BK.

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Relating protein pharmacology by ligand chemistry

Relating protein pharmacology by ligand chemistry

Nat Biotechnol. 2007 Feb. Keiser MJ, Roth BL, Armbruster BN, Ernsberger P, Irwin JJ, Shoichet BK.

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