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Items: 1 to 50 of 273

1.

Novel pleconaril derivatives: Influence of substituents in the isoxazole and phenyl rings on the antiviral activity against enteroviruses.

Egorova A, Kazakova E, Jahn B, Ekins S, Makarov V, Schmidtke M.

Eur J Med Chem. 2019 Dec 23;188:112007. doi: 10.1016/j.ejmech.2019.112007. [Epub ahead of print]

PMID:
31881489
2.

A diarylamine derived from anthranilic acid inhibits ZIKV replication.

Silva S, Shimizu JF, Oliveira DM, Assis LR, Bittar C, Mottin M, Sousa BKP, Mesquita NCMR, Regasini LO, Rahal P, Oliva G, Perryman AL, Ekins S, Andrade CH, Goulart LR, Sabino-Silva R, Merits A, Harris M, Jardim ACG.

Sci Rep. 2019 Nov 27;9(1):17703. doi: 10.1038/s41598-019-54169-z.

3.

Repurposing the antimalarial pyronaridine tetraphosphate to protect against Ebola virus infection.

Lane TR, Massey C, Comer JE, Anantpadma M, Freundlich JS, Davey RA, Madrid PB, Ekins S.

PLoS Negl Trop Dis. 2019 Nov 21;13(11):e0007890. doi: 10.1371/journal.pntd.0007890. eCollection 2019 Nov.

4.

Antitubercular Triazines: Optimization and Intrabacterial Metabolism.

Wang X, Inoyama D, Russo R, Li SG, Jadhav R, Stratton TP, Mittal N, Bilotta JA, Singleton E, Kim T, Paget SD, Pottorf RS, Ahn YM, Davila-Pagan A, Kandasamy S, Grady C, Hussain S, Soteropoulos P, Zimmerman MD, Ho HP, Park S, Dartois V, Ekins S, Connell N, Kumar P, Freundlich JS.

Cell Chem Biol. 2019 Nov 7. pii: S2451-9456(19)30355-1. doi: 10.1016/j.chembiol.2019.10.010. [Epub ahead of print]

PMID:
31711854
5.

Extracellular binding of indinavir to matrix metalloproteinase-2 and the alpha-7-nicotinic acetylcholine receptor: implications for use in cancer treatment.

Lee A, Saito E, Ekins S, McMurtray A.

Heliyon. 2019 Sep 30;5(9):e02526. doi: 10.1016/j.heliyon.2019.e02526. eCollection 2019 Sep.

6.

Why Wait? The Case for Treating Tuberculosis with Inhaled Drugs.

Braunstein M, Hickey AJ, Ekins S.

Pharm Res. 2019 Oct 24;36(12):166. doi: 10.1007/s11095-019-2704-6. Review.

PMID:
31650321
7.

Intrabacterial Metabolism Obscures the Successful Prediction of an InhA Inhibitor of Mycobacterium tuberculosis.

Wang X, Perryman AL, Li SG, Paget SD, Stratton TP, Lemenze A, Olson AJ, Ekins S, Kumar P, Freundlich JS.

ACS Infect Dis. 2019 Dec 13;5(12):2148-2163. doi: 10.1021/acsinfecdis.9b00295. Epub 2019 Nov 5.

PMID:
31625383
8.

Repurposing Approved Drugs as Inhibitors of Kv7.1 and Nav1.8 to Treat Pitt Hopkins Syndrome.

Ekins S, Gerlach J, Zorn KM, Antonio BM, Lin Z, Gerlach A.

Pharm Res. 2019 Jul 22;36(9):137. doi: 10.1007/s11095-019-2671-y.

PMID:
31332533
9.

Repurposing Quinacrine against Ebola Virus Infection In Vivo.

Lane TR, Comer JE, Freiberg AN, Madrid PB, Ekins S.

Antimicrob Agents Chemother. 2019 Aug 23;63(9). pii: e01142-19. doi: 10.1128/AAC.01142-19. Print 2019 Sep.

PMID:
31307979
10.

Transparency in Decision Modelling: What, Why, Who and How?

Sampson CJ, Arnold R, Bryan S, Clarke P, Ekins S, Hatswell A, Hawkins N, Langham S, Marshall D, Sadatsafavi M, Sullivan W, Wilson ECF, Wrightson T.

Pharmacoeconomics. 2019 Nov;37(11):1355-1369. doi: 10.1007/s40273-019-00819-z. Review.

PMID:
31240636
11.

Back to the future: Advances in development of broad-spectrum capsid-binding inhibitors of enteroviruses.

Egorova A, Ekins S, Schmidtke M, Makarov V.

Eur J Med Chem. 2019 Sep 15;178:606-622. doi: 10.1016/j.ejmech.2019.06.008. Epub 2019 Jun 11. Review.

PMID:
31226653
12.

Novel ketamine analogues cause a false positive phencyclidine immunoassay.

Skaugen JM, Scoccimarro A, Pizon AF, Rymer JA, Giannoutsos S, Ekins S, Krasowski MD, Tamama K.

Ann Clin Biochem. 2019 Sep;56(5):598-607. doi: 10.1177/0004563219858125. Epub 2019 Jun 25. No abstract available.

PMID:
31154806
13.

The Natural Product Eugenol Is an Inhibitor of the Ebola Virus In Vitro.

Lane T, Anantpadma M, Freundlich JS, Davey RA, Madrid PB, Ekins S.

Pharm Res. 2019 May 17;36(7):104. doi: 10.1007/s11095-019-2629-0.

PMID:
31101988
14.

Exploiting machine learning for end-to-end drug discovery and development.

Ekins S, Puhl AC, Zorn KM, Lane TR, Russo DP, Klein JJ, Hickey AJ, Clark AM.

Nat Mater. 2019 May;18(5):435-441. doi: 10.1038/s41563-019-0338-z. Epub 2019 Apr 18.

PMID:
31000803
15.

Opportunities and challenges using artificial intelligence in ADME/Tox.

Bhhatarai B, Walters WP, Hop CECA, Lanza G, Ekins S.

Nat Mater. 2019 May;18(5):418-422. doi: 10.1038/s41563-019-0332-5. No abstract available.

PMID:
31000801
16.

New targets for HIV drug discovery.

Puhl AC, Garzino Demo A, Makarov VA, Ekins S.

Drug Discov Today. 2019 May;24(5):1139-1147. doi: 10.1016/j.drudis.2019.03.013. Epub 2019 Mar 15. Review.

PMID:
30885676
17.

High-throughput screening and Bayesian machine learning for copper-dependent inhibitors of Staphylococcus aureus.

Dalecki AG, Zorn KM, Clark AM, Ekins S, Narmore WT, Tower N, Rasmussen L, Bostwick R, Kutsch O, Wolschendorf F.

Metallomics. 2019 Mar 20;11(3):696-706. doi: 10.1039/c8mt00342d.

PMID:
30839007
18.

Accidental intoxications in toddlers: lack of cross-reactivity of vilazodone and its urinary metabolite M17 with drug of abuse screening immunoassays.

Martinez-Brokaw CD, Radke JB, Pierce JG, Ehlers A, Ekins S, Wood KE, Maakestad J, Rymer JA, Tamama K, Krasowski MD.

BMC Clin Pathol. 2019 Feb 18;19:2. doi: 10.1186/s12907-019-0084-9. eCollection 2019.

19.

Multiple Machine Learning Comparisons of HIV Cell-based and Reverse Transcriptase Data Sets.

Zorn KM, Lane TR, Russo DP, Clark AM, Makarov V, Ekins S.

Mol Pharm. 2019 Apr 1;16(4):1620-1632. doi: 10.1021/acs.molpharmaceut.8b01297. Epub 2019 Feb 26.

PMID:
30779585
20.

Ebola Virus Bayesian Machine Learning Models Enable New in Vitro Leads.

Anantpadma M, Lane T, Zorn KM, Lingerfelt MA, Clark AM, Freundlich JS, Davey RA, Madrid PB, Ekins S.

ACS Omega. 2019 Jan 31;4(1):2353-2361. doi: 10.1021/acsomega.8b02948. Epub 2019 Jan 30.

21.

Halogen Substitution Influences Ketamine Metabolism by Cytochrome P450 2B6: In Vitro and Computational Approaches.

Wang PF, Neiner A, Lane TR, Zorn KM, Ekins S, Kharasch ED.

Mol Pharm. 2019 Feb 4;16(2):898-906. doi: 10.1021/acs.molpharmaceut.8b01214. Epub 2019 Jan 10.

PMID:
30589555
22.

Synergistic Lethality of a Binary Inhibitor of Mycobacterium tuberculosis KasA.

Kumar P, Capodagli GC, Awasthi D, Shrestha R, Maharaja K, Sukheja P, Li SG, Inoyama D, Zimmerman M, Ho Liang HP, Sarathy J, Mina M, Rasic G, Russo R, Perryman AL, Richmann T, Gupta A, Singleton E, Verma S, Husain S, Soteropoulos P, Wang Z, Morris R, Porter G, Agnihotri G, Salgame P, Ekins S, Rhee KY, Connell N, Dartois V, Neiditch MB, Freundlich JS, Alland D.

mBio. 2018 Dec 18;9(6). pii: e02101-17. doi: 10.1128/mBio.02101-17.

23.

High Throughput and Computational Repurposing for Neglected Diseases.

Hernandez HW, Soeung M, Zorn KM, Ashoura N, Mottin M, Andrade CH, Caffrey CR, de Siqueira-Neto JL, Ekins S.

Pharm Res. 2018 Dec 17;36(2):27. doi: 10.1007/s11095-018-2558-3. Review.

24.

A rapid method for estimation of the efficacy of potential antimicrobials in humans and animals by agar diffusion assay.

Salina EG, Ekins S, Makarov VA.

Chem Biol Drug Des. 2019 Jun;93(6):1021-1025. doi: 10.1111/cbdd.13427. Epub 2018 Nov 23.

PMID:
30468306
25.

The EU approved antimalarial pyronaridine shows antitubercular activity and synergy with rifampicin, targeting RNA polymerase.

Mori G, Orena BS, Franch C, Mitchenall LA, Godbole AA, Rodrigues L, Aguilar-Pérez C, Zemanová J, Huszár S, Forbak M, Lane TR, Sabbah M, Deboosere N, Frita R, Vandeputte A, Hoffmann E, Russo R, Connell N, Veilleux C, Jha RK, Kumar P, Freundlich JS, Brodin P, Aínsa JA, Nagaraja V, Maxwell A, Mikušová K, Pasca MR, Ekins S.

Tuberculosis (Edinb). 2018 Sep;112:98-109. doi: 10.1016/j.tube.2018.08.004. Epub 2018 Aug 11.

PMID:
30205975
26.

Characterization of new, efficient Mycobacterium tuberculosis topoisomerase-I inhibitors and their interaction with human ABC multidrug transporters.

Temesszentandrási-Ambrus C, Tóth S, Verma R, Bánhegyi P, Szabadkai I, Baska F, Szántai-Kis C, Hartkoorn RC, Lingerfelt MA, Sarkadi B, Szakács G, Őrfi L, Nagaraja V, Ekins S, Telbisz Á.

PLoS One. 2018 Sep 5;13(9):e0202749. doi: 10.1371/journal.pone.0202749. eCollection 2018.

27.

Doing it All - How Families are Reshaping Rare Disease Research.

Ekins S, Perlstein EO.

Pharm Res. 2018 Aug 16;35(10):192. doi: 10.1007/s11095-018-2481-7.

28.

Comparing Multiple Machine Learning Algorithms and Metrics for Estrogen Receptor Binding Prediction.

Russo DP, Zorn KM, Clark AM, Zhu H, Ekins S.

Mol Pharm. 2018 Oct 1;15(10):4361-4370. doi: 10.1021/acs.molpharmaceut.8b00546. Epub 2018 Aug 28.

29.

Naïve Bayesian Models for Vero Cell Cytotoxicity.

Perryman AL, Patel JS, Russo R, Singleton E, Connell N, Ekins S, Freundlich JS.

Pharm Res. 2018 Jun 29;35(9):170. doi: 10.1007/s11095-018-2439-9.

PMID:
29959603
30.

The A-Z of Zika drug discovery.

Mottin M, Borba JVVB, Braga RC, Torres PHM, Martini MC, Proenca-Modena JL, Judice CC, Costa FTM, Ekins S, Perryman AL, Horta Andrade C.

Drug Discov Today. 2018 Nov;23(11):1833-1847. doi: 10.1016/j.drudis.2018.06.014. Epub 2018 Jun 20. Review.

PMID:
29935345
31.

Assessment of Substrate-Dependent Ligand Interactions at the Organic Cation Transporter OCT2 Using Six Model Substrates.

Sandoval PJ, Zorn KM, Clark AM, Ekins S, Wright SH.

Mol Pharmacol. 2018 Sep;94(3):1057-1068. doi: 10.1124/mol.117.111443. Epub 2018 Jun 8.

32.

Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery.

Lane T, Russo DP, Zorn KM, Clark AM, Korotcov A, Tkachenko V, Reynolds RC, Perryman AL, Freundlich JS, Ekins S.

Mol Pharm. 2018 Oct 1;15(10):4346-4360. doi: 10.1021/acs.molpharmaceut.8b00083. Epub 2018 Apr 26.

33.

Data Mining and Computational Modeling of High-Throughput Screening Datasets.

Ekins S, Clark AM, Dole K, Gregory K, Mcnutt AM, Spektor AC, Weatherall C, Litterman NK, Bunin BA.

Methods Mol Biol. 2018;1755:197-221. doi: 10.1007/978-1-4939-7724-6_14.

34.

A multitarget approach to drug discovery inhibiting Mycobacterium tuberculosis PyrG and PanK.

Chiarelli LR, Mori G, Orena BS, Esposito M, Lane T, de Jesus Lopes Ribeiro AL, Degiacomi G, Zemanová J, Szádocka S, Huszár S, Palčeková Z, Manfredi M, Gosetti F, Lelièvre J, Ballell L, Kazakova E, Makarov V, Marengo E, Mikusova K, Cole ST, Riccardi G, Ekins S, Pasca MR.

Sci Rep. 2018 Feb 16;8(1):3187. doi: 10.1038/s41598-018-21614-4.

35.

A bibliometric review of drug repurposing.

Baker NC, Ekins S, Williams AJ, Tropsha A.

Drug Discov Today. 2018 Mar;23(3):661-672. doi: 10.1016/j.drudis.2018.01.018. Epub 2018 Jan 9. Review.

36.

Efficacy of Tilorone Dihydrochloride against Ebola Virus Infection.

Ekins S, Lingerfelt MA, Comer JE, Freiberg AN, Mirsalis JC, O'Loughlin K, Harutyunyan A, McFarlane C, Green CE, Madrid PB.

Antimicrob Agents Chemother. 2018 Jan 25;62(2). pii: e01711-17. doi: 10.1128/AAC.01711-17. Print 2018 Feb.

37.

Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets.

Korotcov A, Tkachenko V, Russo DP, Ekins S.

Mol Pharm. 2017 Dec 4;14(12):4462-4475. doi: 10.1021/acs.molpharmaceut.7b00578. Epub 2017 Nov 13.

38.

Addressing the Metabolic Stability of Antituberculars through Machine Learning.

Stratton TP, Perryman AL, Vilchèze C, Russo R, Li SG, Patel JS, Singleton E, Ekins S, Connell N, Jacobs WR Jr, Freundlich JS.

ACS Med Chem Lett. 2017 Sep 14;8(10):1099-1104. doi: 10.1021/acsmedchemlett.7b00299. eCollection 2017 Oct 12.

39.

The new alchemy: Online networking, data sharing and research activity distribution tools for scientists.

Williams AJ, Peck L, Ekins S.

F1000Res. 2017 Aug 3;6:1315. doi: 10.12688/f1000research.12185.1. eCollection 2017.

40.

Ahead of Our Time: Collaboration in Modeling Then and Now.

Arnold RJG, Ekins S.

Pharmacoeconomics. 2017 Sep;35(9):975-976. doi: 10.1007/s40273-017-0532-2. No abstract available.

PMID:
28660474
41.

Rosuvastatin and Atorvastatin Are Ligands of the Human Constitutive Androstane Receptor/Retinoid X Receptor α Complex.

Režen T, Hafner M, Kortagere S, Ekins S, Hodnik V, Rozman D.

Drug Metab Dispos. 2017 Aug;45(8):974-976. doi: 10.1124/dmd.117.075523. Epub 2017 May 23.

PMID:
28536098
42.

A Phenotypic Based Target Screening Approach Delivers New Antitubercular CTP Synthetase Inhibitors.

Esposito M, Szadocka S, Degiacomi G, Orena BS, Mori G, Piano V, Boldrin F, Zemanová J, Huszár S, Barros D, Ekins S, Lelièvre J, Manganelli R, Mattevi A, Pasca MR, Riccardi G, Ballell L, Mikušová K, Chiarelli LR.

ACS Infect Dis. 2017 Jun 9;3(6):428-437. doi: 10.1021/acsinfecdis.7b00006. Epub 2017 May 11.

PMID:
28475832
43.

α7-Nicotinic acetylcholine receptor inhibition by indinavir: implications for cognitive dysfunction in treated HIV disease.

Ekins S, Mathews P, Saito EK, Diaz N, Naylor D, Chung J, McMurtray AM.

AIDS. 2017 May 15;31(8):1083-1089. doi: 10.1097/QAD.0000000000001488.

PMID:
28358738
44.

Molecular dynamics simulations of Zika virus NS3 helicase: Insights into RNA binding site activity.

Mottin M, Braga RC, da Silva RA, Silva JHMD, Perryman AL, Ekins S, Andrade CH.

Biochem Biophys Res Commun. 2017 Oct 28;492(4):643-651. doi: 10.1016/j.bbrc.2017.03.070. Epub 2017 Mar 21.

PMID:
28341122
45.

A summary of some EU funded Tuberculosis drug discovery collaborations.

Ekins S.

Drug Discov Today. 2017 Mar;22(3):479-480. doi: 10.1016/j.drudis.2017.03.002. No abstract available.

PMID:
28325272
46.

Machine learning and docking models for Mycobacterium tuberculosis topoisomerase I.

Ekins S, Godbole AA, Kéri G, Orfi L, Pato J, Bhat RS, Verma R, Bradley EK, Nagaraja V.

Tuberculosis (Edinb). 2017 Mar;103:52-60. doi: 10.1016/j.tube.2017.01.005. Epub 2017 Jan 20.

PMID:
28237034
47.

Industrializing rare disease therapy discovery and development.

Ekins S.

Nat Biotechnol. 2017 Feb 8;35(2):117-118. doi: 10.1038/nbt.3787. No abstract available.

48.

Collaborative drug discovery for More Medicines for Tuberculosis (MM4TB).

Ekins S, Spektor AC, Clark AM, Dole K, Bunin BA.

Drug Discov Today. 2017 Mar;22(3):555-565. doi: 10.1016/j.drudis.2016.10.009. Epub 2016 Nov 22. Review.

49.

Non-classical transpeptidases yield insight into new antibacterials.

Kumar P, Kaushik A, Lloyd EP, Li SG, Mattoo R, Ammerman NC, Bell DT, Perryman AL, Zandi TA, Ekins S, Ginell SL, Townsend CA, Freundlich JS, Lamichhane G.

Nat Chem Biol. 2017 Jan;13(1):54-61. doi: 10.1038/nchembio.2237. Epub 2016 Nov 7.

50.

Learning from the past for TB drug discovery in the future.

Mikušová K, Ekins S.

Drug Discov Today. 2017 Mar;22(3):534-545. doi: 10.1016/j.drudis.2016.09.025. Epub 2016 Oct 4. Review.

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