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Items: 1 to 50 of 263

1.

Keeping It Clean: The Cell Culture Quality Control Experience at the National Center for Advancing Translational Sciences.

Roth JS, Lee TD, Cheff DM, Gosztyla ML, Asawa RR, Danchik C, Michael S, Simeonov A, Klumpp-Thomas C, Wilson KM, Hall MD.

SLAS Discov. 2020 Apr 1:2472555220911451. doi: 10.1177/2472555220911451. [Epub ahead of print]

PMID:
32233736
2.

Design, Synthesis, and Biological Evaluation of Quinazolin-4-one-Based Hydroxamic Acids as Dual PI3K/HDAC Inhibitors.

Thakur A, Tawa GJ, Henderson MJ, Danchik C, Liu S, Shah P, Wang AQ, Dunn G, Kabir M, Padilha EC, Xu X, Simeonov A, Kharbanda S, Stone R, Grewal G.

J Med Chem. 2020 Apr 8. doi: 10.1021/acs.jmedchem.0c00193. [Epub ahead of print]

PMID:
32212730
3.

Endonuclease FEN1 coregulates ERα activity and provides a novel drug interface in tamoxifen resistant breast cancer.

Flach KD, Periyasamy M, Jadhav A, Dorjsuren D, Siefert JC, Hickey TE, Opdam M, Patel H, Canisius S, Wilson DM, Donaldson Collier M, Prekovic S, Nieuwland M, Kluin RJ, Zakharov AV, Wesseling J, Wessels LFA, Linn SC, Tilley WD, Simeonov A, Ali S, Zwart W.

Cancer Res. 2020 Mar 19. pii: canres.2207.2019. doi: 10.1158/0008-5472.CAN-19-2207. [Epub ahead of print]

PMID:
32193286
4.

Structure-Activity Relationship Study of Covalent Pan-phosphatidylinositol 5-Phosphate 4-Kinase Inhibitors.

Manz TD, Sivakumaren SC, Yasgar A, Hall MD, Davis MI, Seo HS, Card JD, Ficarro SB, Shim H, Marto JA, Dhe-Paganon S, Sasaki AT, Boxer MB, Simeonov A, Cantley LC, Shen M, Zhang T, Ferguson FM, Gray NS.

ACS Med Chem Lett. 2019 Nov 3;11(3):346-352. doi: 10.1021/acsmedchemlett.9b00402. eCollection 2020 Mar 12.

PMID:
32184968
5.

Two-Dimensional Cellular and Three-Dimensional Bio-Printed Skin Models to Screen Topical-Use Compounds for Irritation Potential.

Wei Z, Liu X, Ooka M, Zhang L, Song MJ, Huang R, Kleinstreuer NC, Simeonov A, Xia M, Ferrer M.

Front Bioeng Biotechnol. 2020 Feb 21;8:109. doi: 10.3389/fbioe.2020.00109. eCollection 2020.

6.

A high-throughput screening platform for Polycystic Kidney Disease (PKD) drug repurposing utilizing murine and human ADPKD cells.

Asawa RR, Danchik C, Zahkarov A, Chen Y, Voss T, Jadhav A, Wallace DP, Trott JF, Weiss RH, Simeonov A, Martinez NJ.

Sci Rep. 2020 Mar 6;10(1):4203. doi: 10.1038/s41598-020-61082-3.

7.

High-Throughput Screening to Predict Chemical-Assay Interference.

Borrel A, Huang R, Sakamuru S, Xia M, Simeonov A, Mansouri K, Houck KA, Judson RS, Kleinstreuer NC.

Sci Rep. 2020 Mar 4;10(1):3986. doi: 10.1038/s41598-020-60747-3.

8.

Stem Cell-Derived Endothelial Cell Model that Responds to Tobacco Smoke Like Primary Endothelial Cells.

Chu PH, Chen G, Kuo D, Braisted J, Huang R, Wang Y, Simeonov A, Boehm M, Gerhold DL.

Chem Res Toxicol. 2020 Mar 16;33(3):751-763. doi: 10.1021/acs.chemrestox.9b00363. Epub 2020 Mar 2.

PMID:
32119531
9.

Predictive Models for Human Organ Toxicity Based on In Vitro Bioactivity Data and Chemical Structure.

Xu T, Ngan DK, Ye L, Xia M, Xie HQ, Zhao B, Simeonov A, Huang R.

Chem Res Toxicol. 2020 Mar 16;33(3):731-741. doi: 10.1021/acs.chemrestox.9b00305. Epub 2020 Mar 3.

PMID:
32077278
10.

Mannose receptor (CD206) activation in tumor-associated macrophages enhances adaptive and innate antitumor immune responses.

Jaynes JM, Sable R, Ronzetti M, Bautista W, Knotts Z, Abisoye-Ogunniyan A, Li D, Calvo R, Dashnyam M, Singh A, Guerin T, White J, Ravichandran S, Kumar P, Talsania K, Chen V, Ghebremedhin A, Karanam B, Bin Salam A, Amin R, Odzorig T, Aiken T, Nguyen V, Bian Y, Zarif JC, de Groot AE, Mehta M, Fan L, Hu X, Simeonov A, Pate N, Abu-Asab M, Ferrer M, Southall N, Ock CY, Zhao Y, Lopez H, Kozlov S, de Val N, Yates CC, Baljinnyam B, Marugan J, Rudloff U.

Sci Transl Med. 2020 Feb 12;12(530). pii: eaax6337. doi: 10.1126/scitranslmed.aax6337.

PMID:
32051227
11.

Dynamic Imaging of LDH Inhibition in Tumors Reveals Rapid In Vivo Metabolic Rewiring and Vulnerability to Combination Therapy.

Oshima N, Ishida R, Kishimoto S, Beebe K, Brender JR, Yamamoto K, Urban D, Rai G, Johnson MS, Benavides G, Squadrito GL, Crooks D, Jackson J, Joshi A, Mott BT, Shrimp JH, Moses MA, Lee MJ, Yuno A, Lee TD, Hu X, Anderson T, Kusewitt D, Hathaway HH, Jadhav A, Picard D, Trepel JB, Mitchell JB, Stott GM, Moore W, Simeonov A, Sklar LA, Norenberg JP, Linehan WM, Maloney DJ, Dang CV, Waterson AG, Hall M, Darley-Usmar VM, Krishna MC, Neckers LM.

Cell Rep. 2020 Feb 11;30(6):1798-1810.e4. doi: 10.1016/j.celrep.2020.01.039.

12.

Compound screening in cell-based models of tau inclusion formation: Comparison of primary neuron and HEK293 cell assays.

Crowe A, Henderson MJ, Anderson J, Titus SA, Zakharov A, Simeonov A, Buist A, Delay C, Moechars D, Trojanowski JQ, Lee VM, Brunden KR.

J Biol Chem. 2020 Mar 20;295(12):4001-4013. doi: 10.1074/jbc.RA119.010532. Epub 2020 Feb 7.

PMID:
32034092
13.

Characterization of Lead Compounds Targeting the Selenoprotein Thioredoxin Glutathione Reductase for Treatment of Schistosomiasis.

Lyu H, Petukhov PA, Banta PR, Jadhav A, Lea WA, Cheng Q, Arnér ESJ, Simeonov A, Thatcher GRJ, Angelucci F, Williams DL.

ACS Infect Dis. 2020 Mar 13;6(3):393-405. doi: 10.1021/acsinfecdis.9b00354. Epub 2020 Jan 24.

PMID:
31939288
14.

Applications of Differential Scanning Fluorometry and Related Technologies in Characterization of Protein-Ligand Interactions.

Baljinnyam B, Ronzetti M, Yasgar A, Simeonov A.

Methods Mol Biol. 2020;2089:47-68. doi: 10.1007/978-1-0716-0163-1_4.

PMID:
31773647
15.

A Comparative Study of Target Engagement Assays for HDAC1 Inhibitor Profiling.

Asawa RR, Zakharov A, Niehoff T, Chitsaz A, Jadhav A, Henderson MJ, Simeonov A, Martinez NJ.

SLAS Discov. 2020 Mar;25(3):253-264. doi: 10.1177/2472555219883625. Epub 2019 Oct 29.

PMID:
31662025
16.

The NCATS Pharmaceutical Collection: a 10-year update.

Huang R, Zhu H, Shinn P, Ngan D, Ye L, Thakur A, Grewal G, Zhao T, Southall N, Hall MD, Simeonov A, Austin CP.

Drug Discov Today. 2019 Dec;24(12):2341-2349. doi: 10.1016/j.drudis.2019.09.019. Epub 2019 Oct 1. Review.

PMID:
31585169
17.

Novel Consensus Architecture To Improve Performance of Large-Scale Multitask Deep Learning QSAR Models.

Zakharov AV, Zhao T, Nguyen DT, Peryea T, Sheils T, Yasgar A, Huang R, Southall N, Simeonov A.

J Chem Inf Model. 2019 Nov 25;59(11):4613-4624. doi: 10.1021/acs.jcim.9b00526. Epub 2019 Oct 25.

PMID:
31584270
18.

High-Throughput Cellular Thermal Shift Assays in Research and Drug Discovery.

Henderson MJ, Holbert MA, Simeonov A, Kallal LA.

SLAS Discov. 2020 Feb;25(2):137-147. doi: 10.1177/2472555219877183. Epub 2019 Sep 30.

PMID:
31566060
19.

A Prospective Study of Magnetic Resonance Imaging Assessment of Post-radiation Changes Following Stereotactic Body Radiation Therapy for Non-small Cell Lung Cancer.

Munoz-Schuffenegger P, Kandel S, Alibhai Z, Hope A, Bezjak A, Sun A, Simeonov A, Cho BCJ, Giuliani M.

Clin Oncol (R Coll Radiol). 2019 Oct;31(10):720-727. doi: 10.1016/j.clon.2019.05.014. Epub 2019 Jun 5.

PMID:
31176537
20.

The NCATS BioPlanet - An Integrated Platform for Exploring the Universe of Cellular Signaling Pathways for Toxicology, Systems Biology, and Chemical Genomics.

Huang R, Grishagin I, Wang Y, Zhao T, Greene J, Obenauer JC, Ngan D, Nguyen DT, Guha R, Jadhav A, Southall N, Simeonov A, Austin CP.

Front Pharmacol. 2019 Apr 26;10:445. doi: 10.3389/fphar.2019.00445. eCollection 2019.

21.

Dose to the bladder neck in MRI-guided high-dose-rate prostate brachytherapy: Impact on acute urinary toxicity and health-related quality of life.

Sanmamed N, Chung P, Berlin A, Adleman J, Borg J, Lao B, Ghai S, Weersink R, Simeonov A, Rink A, Menard C, Helou J.

Brachytherapy. 2019 Jul - Aug;18(4):477-483. doi: 10.1016/j.brachy.2019.02.003. Epub 2019 May 17.

PMID:
31109872
22.

KDM5 Histone Demethylase Activity Links Cellular Transcriptomic Heterogeneity to Therapeutic Resistance.

Hinohara K, Wu HJ, Sébastien Vigneau, McDonald TO, Igarashi KJ, Yamamoto KN, Madsen T, Fassl A, Egri SB, Papanastasiou M, Ding L, Peluffo G, Cohen O, Kales SC, Lal-Nag M, Rai G, Maloney DJ, Jadhav A, Simeonov A, Wagle N, Brown M, Meissner A, Sicinski P, Jaffe JD, Jeselsohn R, Gimelbrant AA, Michor F, Polyak K.

Cancer Cell. 2019 Feb 11;35(2):330-332. doi: 10.1016/j.ccell.2019.01.012. No abstract available.

23.

Mapping biologically active chemical space to accelerate drug discovery.

Sittampalam GS, Rudnicki DD, Tagle DA, Simeonov A, Austin CP.

Nat Rev Drug Discov. 2019 Feb;18(2):83-84. doi: 10.1038/d41573-018-00007-2. No abstract available.

24.

Thymine DNA glycosylase as a novel target for melanoma.

Mancuso P, Tricarico R, Bhattacharjee V, Cosentino L, Kadariya Y, Jelinek J, Nicolas E, Einarson M, Beeharry N, Devarajan K, Katz RA, Dorjsuren DG, Sun H, Simeonov A, Giordano A, Testa JR, Davidson G, Davidson I, Larue L, Sobol RW, Yen TJ, Bellacosa A.

Oncogene. 2019 May;38(19):3710-3728. doi: 10.1038/s41388-018-0640-2. Epub 2019 Jan 23.

25.

Chemically Defined Neural Conversion of Human Pluripotent Stem Cells.

Chen Y, Tristan CA, Mallanna SK, Ormanoglu P, Titus S, Simeonov A, Singeç I.

Methods Mol Biol. 2019;1919:59-72. doi: 10.1007/978-1-4939-9007-8_5.

26.

Canvass: A Crowd-Sourced, Natural-Product Screening Library for Exploring Biological Space.

Kearney SE, Zahoránszky-Kőhalmi G, Brimacombe KR, Henderson MJ, Lynch C, Zhao T, Wan KK, Itkin Z, Dillon C, Shen M, Cheff DM, Lee TD, Bougie D, Cheng K, Coussens NP, Dorjsuren D, Eastman RT, Huang R, Iannotti MJ, Karavadhi S, Klumpp-Thomas C, Roth JS, Sakamuru S, Sun W, Titus SA, Yasgar A, Zhang YQ, Zhao J, Andrade RB, Brown MK, Burns NZ, Cha JK, Mevers EE, Clardy J, Clement JA, Crooks PA, Cuny GD, Ganor J, Moreno J, Morrill LA, Picazo E, Susick RB, Garg NK, Goess BC, Grossman RB, Hughes CC, Johnston JN, Joullie MM, Kinghorn AD, Kingston DGI, Krische MJ, Kwon O, Maimone TJ, Majumdar S, Maloney KN, Mohamed E, Murphy BT, Nagorny P, Olson DE, Overman LE, Brown LE, Snyder JK, Porco JA Jr, Rivas F, Ross SA, Sarpong R, Sharma I, Shaw JT, Xu Z, Shen B, Shi W, Stephenson CRJ, Verano AL, Tan DS, Tang Y, Taylor RE, Thomson RJ, Vosburg DA, Wu J, Wuest WM, Zakarian A, Zhang Y, Ren T, Zuo Z, Inglese J, Michael S, Simeonov A, Zheng W, Shinn P, Jadhav A, Boxer MB, Hall MD, Xia M, Guha R, Rohde JM.

ACS Cent Sci. 2018 Dec 26;4(12):1727-1741. doi: 10.1021/acscentsci.8b00747. Epub 2018 Dec 5.

27.

A high-throughput screen to identify novel small molecule inhibitors of the Werner Syndrome Helicase-Nuclease (WRN).

Sommers JA, Kulikowicz T, Croteau DL, Dexheimer T, Dorjsuren D, Jadhav A, Maloney DJ, Simeonov A, Bohr VA, Brosh RM Jr.

PLoS One. 2019 Jan 9;14(1):e0210525. doi: 10.1371/journal.pone.0210525. eCollection 2019.

28.

KDM5B Promotes Drug Resistance by Regulating Melanoma-Propagating Cell Subpopulations.

Liu X, Zhang SM, McGeary MK, Krykbaeva I, Lai L, Jansen DJ, Kales SC, Simeonov A, Hall MD, Kelly DP, Bosenberg MW, Yan Q.

Mol Cancer Ther. 2019 Mar;18(3):706-717. doi: 10.1158/1535-7163.MCT-18-0395. Epub 2018 Dec 6.

29.

KDM5 Histone Demethylase Activity Links Cellular Transcriptomic Heterogeneity to Therapeutic Resistance.

Hinohara K, Wu HJ, Vigneau S, McDonald TO, Igarashi KJ, Yamamoto KN, Madsen T, Fassl A, Egri SB, Papanastasiou M, Ding L, Peluffo G, Cohen O, Kales SC, Lal-Nag M, Rai G, Maloney DJ, Jadhav A, Simeonov A, Wagle N, Brown M, Meissner A, Sicinski P, Jaffe JD, Jeselsohn R, Gimelbrant AA, Michor F, Polyak K.

Cancer Cell. 2018 Dec 10;34(6):939-953.e9. doi: 10.1016/j.ccell.2018.10.014. Epub 2018 Nov 21. Erratum in: Cancer Cell. 2019 Feb 11;35(2):330-332.

30.

Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A.

Horton JR, Woodcock CB, Chen Q, Liu X, Zhang X, Shanks J, Rai G, Mott BT, Jansen DJ, Kales SC, Henderson MJ, Cyr M, Pohida K, Hu X, Shah P, Xu X, Jadhav A, Maloney DJ, Hall MD, Simeonov A, Fu H, Vertino PM, Cheng X.

J Med Chem. 2018 Dec 13;61(23):10588-10601. doi: 10.1021/acs.jmedchem.8b01219. Epub 2018 Nov 15.

31.

Testing for drug-human serum albumin binding using fluorescent probes and other methods.

Ronzetti M, Baljinnyam B, Yasgar A, Simeonov A.

Expert Opin Drug Discov. 2018 Nov;13(11):1005-1014. doi: 10.1080/17460441.2018.1534824. Epub 2018 Oct 15. Review.

PMID:
30320522
32.

Inhibition of spinal 15-LOX-1 attenuates TLR4-dependent, nonsteroidal anti-inflammatory drug-unresponsive hyperalgesia in male rats.

Gregus AM, Buczynski MW, Dumlao DS, Norris PC, Rai G, Simeonov A, Maloney DJ, Jadhav A, Xu Q, Wei SC, Fitzsimmons BL, Dennis EA, Yaksh TL.

Pain. 2018 Dec;159(12):2620-2629. doi: 10.1097/j.pain.0000000000001373.

33.

KDM5 histone demethylases repress immune response via suppression of STING.

Wu L, Cao J, Cai WL, Lang SM, Horton JR, Jansen DJ, Liu ZZ, Chen JF, Zhang M, Mott BT, Pohida K, Rai G, Kales SC, Henderson MJ, Hu X, Jadhav A, Maloney DJ, Simeonov A, Zhu S, Iwasaki A, Hall MD, Cheng X, Shadel GS, Yan Q.

PLoS Biol. 2018 Aug 6;16(8):e2006134. doi: 10.1371/journal.pbio.2006134. eCollection 2018 Aug.

34.

Comprehensive Analyses and Prioritization of Tox21 10K Chemicals Affecting Mitochondrial Function by in-Depth Mechanistic Studies.

Xia M, Huang R, Shi Q, Boyd WA, Zhao J, Sun N, Rice JR, Dunlap PE, Hackstadt AJ, Bridge MF, Smith MV, Dai S, Zheng W, Chu PH, Gerhold D, Witt KL, DeVito M, Freedman JH, Austin CP, Houck KA, Thomas RS, Paules RS, Tice RR, Simeonov A.

Environ Health Perspect. 2018 Jul 26;126(7):077010. doi: 10.1289/EHP2589. eCollection 2018 Jul.

35.

Interference with Fluorescence and Absorbance.

Simeonov A, Davis MI.

In: Sittampalam GS, Grossman A, Brimacombe K, Arkin M, Auld D, Austin CP, Baell J, Bejcek B, Caaveiro JMM, Chung TDY, Coussens NP, Dahlin JL, Devanaryan V, Foley TL, Glicksman M, Hall MD, Haas JV, Hoare SRJ, Inglese J, Iversen PW, Kahl SD, Kales SC, Kirshner S, Lal-Nag M, Li Z, McGee J, McManus O, Riss T, Saradjian P, Trask OJ Jr., Weidner JR, Wildey MJ, Xia M, Xu X, editors. Assay Guidance Manual [Internet]. Bethesda (MD): Eli Lilly & Company and the National Center for Advancing Translational Sciences; 2004-.
2015 Dec 7 [updated 2018 Jul 1].

36.

High-throughput screening with nucleosome substrate identifies small-molecule inhibitors of the human histone lysine methyltransferase NSD2.

Coussens NP, Kales SC, Henderson MJ, Lee OW, Horiuchi KY, Wang Y, Chen Q, Kuznetsova E, Wu J, Chakka S, Cheff DM, Cheng KC, Shinn P, Brimacombe KR, Shen M, Simeonov A, Lal-Nag M, Ma H, Jadhav A, Hall MD.

J Biol Chem. 2018 Aug 31;293(35):13750-13765. doi: 10.1074/jbc.RA118.004274. Epub 2018 Jun 26.

37.

A widely-applicable high-throughput cellular thermal shift assay (CETSA) using split Nano Luciferase.

Martinez NJ, Asawa RR, Cyr MG, Zakharov A, Urban DJ, Roth JS, Wallgren E, Klumpp-Thomas C, Coussens NP, Rai G, Yang SM, Hall MD, Marugan JJ, Simeonov A, Henderson MJ.

Sci Rep. 2018 Jun 21;8(1):9472. doi: 10.1038/s41598-018-27834-y.

38.

Magnetic Resonance Imaging-guided Brachytherapy Re-irradiation for Isolated Local Recurrence of Soft Tissue Sarcoma.

Sanmamed N, Berlin A, Beiki-Ardakani A, Ballantyne H, Simeonov A, Chung P.

Cureus. 2018 Apr 10;10(4):e2457. doi: 10.7759/cureus.2457.

39.

Assay Guidance Manual: Quantitative Biology and Pharmacology in Preclinical Drug Discovery.

Coussens NP, Sittampalam GS, Guha R, Brimacombe K, Grossman A, Chung TDY, Weidner JR, Riss T, Trask OJ, Auld D, Dahlin JL, Devanaryan V, Foley TL, McGee J, Kahl SD, Kales SC, Arkin M, Baell J, Bejcek B, Gal-Edd N, Glicksman M, Haas JV, Iversen PW, Hoeppner M, Lathrop S, Sayers E, Liu H, Trawick B, McVey J, Lemmon VP, Li Z, McManus O, Minor L, Napper A, Wildey MJ, Pacifici R, Chin WW, Xia M, Xu X, Lal-Nag M, Hall MD, Michael S, Inglese J, Simeonov A, Austin CP.

Clin Transl Sci. 2018 Sep;11(5):461-470. doi: 10.1111/cts.12570. Epub 2018 Jul 24. Review.

40.

Emetine inhibits Zika and Ebola virus infections through two molecular mechanisms: inhibiting viral replication and decreasing viral entry.

Yang S, Xu M, Lee EM, Gorshkov K, Shiryaev SA, He S, Sun W, Cheng YS, Hu X, Tharappel AM, Lu B, Pinto A, Farhy C, Huang CT, Zhang Z, Zhu W, Wu Y, Zhou Y, Song G, Zhu H, Shamim K, Martínez-Romero C, García-Sastre A, Preston RA, Jayaweera DT, Huang R, Huang W, Xia M, Simeonov A, Ming G, Qiu X, Terskikh AV, Tang H, Song H, Zheng W.

Cell Discov. 2018 Jun 5;4:31. doi: 10.1038/s41421-018-0034-1. eCollection 2018.

41.

Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry.

Silvestri I, Lyu H, Fata F, Boumis G, Miele AE, Ardini M, Ippoliti R, Bellelli A, Jadhav A, Lea WA, Simeonov A, Cheng Q, Arnér ESJ, Thatcher GRJ, Petukhov PA, Williams DL, Angelucci F.

ACS Chem Biol. 2018 Aug 17;13(8):2190-2202. doi: 10.1021/acschembio.8b00349. Epub 2018 Jun 11.

42.

Discovery of Orally Bioavailable, Quinoline-Based Aldehyde Dehydrogenase 1A1 (ALDH1A1) Inhibitors with Potent Cellular Activity.

Yang SM, Martinez NJ, Yasgar A, Danchik C, Johansson C, Wang Y, Baljinnyam B, Wang AQ, Xu X, Shah P, Cheff D, Wang XS, Roth J, Lal-Nag M, Dunford JE, Oppermann U, Vasiliou V, Simeonov A, Jadhav A, Maloney DJ.

J Med Chem. 2018 Jun 14;61(11):4883-4903. doi: 10.1021/acs.jmedchem.8b00270. Epub 2018 May 31.

43.

Correction: A High-Content Assay Enables the Automated Screening and Identification of Small Molecules with Specific ALDH1A1-Inhibitory Activity.

Yasgar A, Titus SA, Wang Y, Danchik C, Yang SM, Vasiliou V, Jadhav A, Maloney DJ, Simeonov A, Martinez NJ.

PLoS One. 2018 May 15;13(5):e0197292. doi: 10.1371/journal.pone.0197292. eCollection 2018.

44.

Donated chemical probes for open science.

Müller S, Ackloo S, Arrowsmith CH, Bauser M, Baryza JL, Blagg J, Böttcher J, Bountra C, Brown PJ, Bunnage ME, Carter AJ, Damerell D, Dötsch V, Drewry DH, Edwards AM, Edwards J, Elkins JM, Fischer C, Frye SV, Gollner A, Grimshaw CE, IJzerman A, Hanke T, Hartung IV, Hitchcock S, Howe T, Hughes TV, Laufer S, Li VM, Liras S, Marsden BD, Matsui H, Mathias J, O'Hagan RC, Owen DR, Pande V, Rauh D, Rosenberg SH, Roth BL, Schneider NS, Scholten C, Singh Saikatendu K, Simeonov A, Takizawa M, Tse C, Thompson PR, Treiber DK, Viana AY, Wells CI, Willson TM, Zuercher WJ, Knapp S, Mueller-Fahrnow A.

Elife. 2018 Apr 20;7. pii: e34311. doi: 10.7554/eLife.34311.

45.

Unexplored therapeutic opportunities in the human genome.

Oprea TI, Bologa CG, Brunak S, Campbell A, Gan GN, Gaulton A, Gomez SM, Guha R, Hersey A, Holmes J, Jadhav A, Jensen LJ, Johnson GL, Karlson A, Leach AR, Ma'ayan A, Malovannaya A, Mani S, Mathias SL, McManus MT, Meehan TF, von Mering C, Muthas D, Nguyen DT, Overington JP, Papadatos G, Qin J, Reich C, Roth BL, Schürer SC, Simeonov A, Sklar LA, Southall N, Tomita S, Tudose I, Ursu O, Vidovic D, Waller A, Westergaard D, Yang JJ, Zahoránszky-Köhalmi G.

Nat Rev Drug Discov. 2018 May;17(5):377. doi: 10.1038/nrd.2018.52. Epub 2018 Mar 23.

PMID:
29567993
46.

Discovery and optimization of piperazine-1-thiourea-based human phosphoglycerate dehydrogenase inhibitors.

Rohde JM, Brimacombe KR, Liu L, Pacold ME, Yasgar A, Cheff DM, Lee TD, Rai G, Baljinnyam B, Li Z, Simeonov A, Hall MD, Shen M, Sabatini DM, Boxer MB.

Bioorg Med Chem. 2018 May 1;26(8):1727-1739. doi: 10.1016/j.bmc.2018.02.016. Epub 2018 Feb 27.

47.

Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.

Horton JR, Liu X, Wu L, Zhang K, Shanks J, Zhang X, Rai G, Mott BT, Jansen DJ, Kales SC, Henderson MJ, Pohida K, Fang Y, Hu X, Jadhav A, Maloney DJ, Hall MD, Simeonov A, Fu H, Vertino PM, Yan Q, Cheng X.

J Med Chem. 2018 Apr 12;61(7):3193-3208. doi: 10.1021/acs.jmedchem.8b00261. Epub 2018 Mar 23.

48.

The US Federal Tox21 Program: A strategic and operational plan for continued leadership.

Thomas RS, Paules RS, Simeonov A, Fitzpatrick SC, Crofton KM, Casey WM, Mendrick DL.

ALTEX. 2018;35(2):163-168. doi: 10.14573/altex.1803011. Epub 2018 Mar 8.

49.

Expanding biological space coverage enhances the prediction of drug adverse effects in human using in vitro activity profiles.

Huang R, Xia M, Sakamuru S, Zhao J, Lynch C, Zhao T, Zhu H, Austin CP, Simeonov A.

Sci Rep. 2018 Feb 28;8(1):3783. doi: 10.1038/s41598-018-22046-w.

50.

Unexplored therapeutic opportunities in the human genome.

Oprea TI, Bologa CG, Brunak S, Campbell A, Gan GN, Gaulton A, Gomez SM, Guha R, Hersey A, Holmes J, Jadhav A, Jensen LJ, Johnson GL, Karlson A, Leach AR, Ma'ayan A, Malovannaya A, Mani S, Mathias SL, McManus MT, Meehan TF, von Mering C, Muthas D, Nguyen DT, Overington JP, Papadatos G, Qin J, Reich C, Roth BL, Schürer SC, Simeonov A, Sklar LA, Southall N, Tomita S, Tudose I, Ursu O, Vidovic D, Waller A, Westergaard D, Yang JJ, Zahoránszky-Köhalmi G.

Nat Rev Drug Discov. 2018 May;17(5):317-332. doi: 10.1038/nrd.2018.14. Epub 2018 Mar 23. Review. Erratum in: Nat Rev Drug Discov. 2018 Mar 23;:.

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