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Items: 1 to 20 of 148

1.

Activation of Rho Family GTPases by Small Molecules.

Palsuledesai CC, Surviladze Z, Waller A, Miscioscia TF, Guo Y, Wu Y, Strouse J, Romero E, Salas VM, Curpan R, Young S, Carter M, Foutz T, Galochkina Z, Ames H, Haynes MK, Edwards BS, Nicolotti O, Luo L, Ursu O, Bologa CG, Oprea TI, Wandinger-Ness A, Sklar LA.

ACS Chem Biol. 2018 Jun 15;13(6):1514-1524. doi: 10.1021/acschembio.8b00038. Epub 2018 May 24.

2.

In silico toxicology protocols.

Myatt GJ, Ahlberg E, Akahori Y, Allen D, Amberg A, Anger LT, Aptula A, Auerbach S, Beilke L, Bellion P, Benigni R, Bercu J, Booth ED, Bower D, Brigo A, Burden N, Cammerer Z, Cronin MTD, Cross KP, Custer L, Dettwiler M, Dobo K, Ford KA, Fortin MC, Gad-McDonald SE, Gellatly N, Gervais V, Glover KP, Glowienke S, Van Gompel J, Gutsell S, Hardy B, Harvey JS, Hillegass J, Honma M, Hsieh JH, Hsu CW, Hughes K, Johnson C, Jolly R, Jones D, Kemper R, Kenyon MO, Kim MT, Kruhlak NL, Kulkarni SA, Kümmerer K, Leavitt P, Majer B, Masten S, Miller S, Moser J, Mumtaz M, Muster W, Neilson L, Oprea TI, Patlewicz G, Paulino A, Lo Piparo E, Powley M, Quigley DP, Reddy MV, Richarz AN, Ruiz P, Schilter B, Serafimova R, Simpson W, Stavitskaya L, Stidl R, Suarez-Rodriguez D, Szabo DT, Teasdale A, Trejo-Martin A, Valentin JP, Vuorinen A, Wall BA, Watts P, White AT, Wichard J, Witt KL, Woolley A, Woolley D, Zwickl C, Hasselgren C.

Regul Toxicol Pharmacol. 2018 Jul;96:1-17. doi: 10.1016/j.yrtph.2018.04.014. Epub 2018 Apr 17.

3.

Proteomic analysis defines kinase taxonomies specific for subtypes of breast cancer.

Collins KAL, Stuhlmiller TJ, Zawistowski JS, East MP, Pham TT, Hall CR, Goulet DR, Bevill SM, Angus SP, Velarde SH, Sciaky N, Oprea TI, Graves LM, Johnson GL, Gomez SM.

Oncotarget. 2018 Jan 29;9(21):15480-15497. doi: 10.18632/oncotarget.24337. eCollection 2018 Mar 20.

4.

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
5.

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;:.

PMID:
29472638
6.

Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952-2016.

Gasteiger J, Martin Y, Nicholls A, Oprea TI, Stouch T.

J Comput Aided Mol Des. 2018 Feb;32(2):313-319. doi: 10.1007/s10822-018-0104-3. Epub 2018 Feb 3.

PMID:
29397518
7.

High-Throughput Flow Cytometry Screening of Multidrug Efflux Systems.

Haynes MK, Garcia M, Peters R, Waller A, Tedesco P, Ursu O, Bologa CG, Santos RG, Pinilla C, Wu TH, Lovchik JA, Oprea TI, Sklar LA, Tegos GP.

Methods Mol Biol. 2018;1700:293-318. doi: 10.1007/978-1-4939-7454-2_16.

PMID:
29177837
8.

Drug target ontology to classify and integrate drug discovery data.

Lin Y, Mehta S, Küçük-McGinty H, Turner JP, Vidovic D, Forlin M, Koleti A, Nguyen DT, Jensen LJ, Guha R, Mathias SL, Ursu O, Stathias V, Duan J, Nabizadeh N, Chung C, Mader C, Visser U, Yang JJ, Bologa CG, Oprea TI, Schürer SC.

J Biomed Semantics. 2017 Nov 9;8(1):50. doi: 10.1186/s13326-017-0161-x.

9.

Obituary: Toshio Fujita, QSAR pioneer.

Akamatsu M, Oprea TI.

J Comput Aided Mol Des. 2017 Nov;31(11):959-960. doi: 10.1007/s10822-017-0078-6. Epub 2017 Nov 8.

PMID:
29119351
10.

Formalizing drug indications on the road to therapeutic intent.

Nelson SJ, Oprea TI, Ursu O, Bologa CG, Zaveri A, Holmes J, Yang JJ, Mathias SL, Mani S, Tuttle MS, Dumontier M.

J Am Med Inform Assoc. 2017 Nov 1;24(6):1169-1172. doi: 10.1093/jamia/ocx064.

PMID:
29016968
11.

TIN-X: target importance and novelty explorer.

Cannon DC, Yang JJ, Mathias SL, Ursu O, Mani S, Waller A, Schürer SC, Jensen LJ, Sklar LA, Bologa CG, Oprea TI.

Bioinformatics. 2017 Aug 15;33(16):2601-2603. doi: 10.1093/bioinformatics/btx200.

12.

A comprehensive map of molecular drug targets.

Santos R, Ursu O, Gaulton A, Bento AP, Donadi RS, Bologa CG, Karlsson A, Al-Lazikani B, Hersey A, Oprea TI, Overington JP.

Nat Rev Drug Discov. 2017 Jan;16(1):19-34. doi: 10.1038/nrd.2016.230. Epub 2016 Dec 2. Review.

PMID:
27910877
13.

Pharos: Collating protein information to shed light on the druggable genome.

Nguyen DT, Mathias S, Bologa C, Brunak S, Fernandez N, Gaulton A, Hersey A, Holmes J, Jensen LJ, Karlsson A, Liu G, Ma'ayan A, Mandava G, Mani S, Mehta S, Overington J, Patel J, Rouillard AD, Schürer S, Sheils T, Simeonov A, Sklar LA, Southall N, Ursu O, Vidovic D, Waller A, Yang J, Jadhav A, Oprea TI, Guha R.

Nucleic Acids Res. 2017 Jan 4;45(D1):D995-D1002. doi: 10.1093/nar/gkw1072. Epub 2016 Nov 29.

14.

DrugCentral: online drug compendium.

Ursu O, Holmes J, Knockel J, Bologa CG, Yang JJ, Mathias SL, Nelson SJ, Oprea TI.

Nucleic Acids Res. 2017 Jan 4;45(D1):D932-D939. doi: 10.1093/nar/gkw993. Epub 2016 Oct 26.

15.

Badapple: promiscuity patterns from noisy evidence.

Yang JJ, Ursu O, Lipinski CA, Sklar LA, Oprea TI, Bologa CG.

J Cheminform. 2016 May 28;8:29. doi: 10.1186/s13321-016-0137-3. eCollection 2016.

16.

Erratum to: Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomes.

Zahoránszky-Kőhalmi G, Bologa CG, Ursu O, Oprea TI.

J Cheminform. 2016 May 20;8:28. doi: 10.1186/s13321-016-0140-8. eCollection 2016.

17.

BDDCS, the Rule of 5 and drugability.

Benet LZ, Hosey CM, Ursu O, Oprea TI.

Adv Drug Deliv Rev. 2016 Jun 1;101:89-98. doi: 10.1016/j.addr.2016.05.007. Epub 2016 May 13. Review.

18.

Discovery of a specific inhibitor of human GLUT5 by virtual screening and in vitro transport evaluation.

George Thompson AM, Ursu O, Babkin P, Iancu CV, Whang A, Oprea TI, Choe JY.

Sci Rep. 2016 Apr 14;6:24240. doi: 10.1038/srep24240.

19.

Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomes.

Zahoránszky-Kőhalmi G, Bologa CG, Oprea TI.

J Cheminform. 2016 Mar 30;8:16. doi: 10.1186/s13321-016-0127-5. eCollection 2016. Erratum in: J Cheminform. 2016;8:28.

20.

ChemProt-3.0: a global chemical biology diseases mapping.

Kringelum J, Kjaerulff SK, Brunak S, Lund O, Oprea TI, Taboureau O.

Database (Oxford). 2016 Feb 13;2016. pii: bav123. doi: 10.1093/database/bav123. Print 2016.

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