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Items: 1 to 50 of 58

1.

Optimization of N-benzyl-5-nitrofuran-2-carboxamide as an antitubercular agent.

Gallardo-Macias R, Kumar P, Jaskowski M, Richmann T, Shrestha R, Russo R, Singleton E, Zimmerman MD, Ho HP, Dartois V, Connell N, Alland D, Freundlich JS.

Bioorg Med Chem Lett. 2018 Dec 24. pii: S0960-894X(18)31001-1. doi: 10.1016/j.bmcl.2018.12.053. [Epub ahead of print]

PMID:
30600207
2.

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.

3.

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
4.

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
5.

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.

PMID:
29672063
6.

Novel Pyrimidines as Antitubercular Agents.

Inoyama D, Paget SD, Russo R, Kandasamy S, Kumar P, Singleton E, Occi J, Tuckman M, Zimmerman MD, Ho HP, Perryman AL, Dartois V, Connell N, Freundlich JS.

Antimicrob Agents Chemother. 2018 Feb 23;62(3). pii: e02063-17. doi: 10.1128/AAC.02063-17. Print 2018 Mar.

7.

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.

8.

Human Microbiome Inspired Antibiotics with Improved β-Lactam Synergy against MDR Staphylococcus aureus.

Chu J, Vila-Farres X, Inoyama D, Gallardo-Macias R, Jaskowski M, Satish S, Freundlich JS, Brady SF.

ACS Infect Dis. 2018 Jan 12;4(1):33-38. doi: 10.1021/acsinfecdis.7b00056. Epub 2017 Sep 11.

PMID:
28845973
9.

Mycobacterium abscessus l,d-Transpeptidases Are Susceptible to Inactivation by Carbapenems and Cephalosporins but Not Penicillins.

Kumar P, Chauhan V, Silva JRA, Lameira J, d'Andrea FB, Li SG, Ginell SL, Freundlich JS, Alves CN, Bailey S, Cohen KA, Lamichhane G.

Antimicrob Agents Chemother. 2017 Sep 22;61(10). pii: e00866-17. doi: 10.1128/AAC.00866-17. Print 2017 Oct.

10.

Antimycobacterial Metabolism: Illuminating Mycobacterium tuberculosis Biology and Drug Discovery.

Awasthi D, Freundlich JS.

Trends Microbiol. 2017 Sep;25(9):756-767. doi: 10.1016/j.tim.2017.05.007. Epub 2017 Jun 13. Review.

11.

Enhanced respiration prevents drug tolerance and drug resistance in Mycobacterium tuberculosis.

Vilchèze C, Hartman T, Weinrick B, Jain P, Weisbrod TR, Leung LW, Freundlich JS, Jacobs WR Jr.

Proc Natl Acad Sci U S A. 2017 Apr 25;114(17):4495-4500. doi: 10.1073/pnas.1704376114. Epub 2017 Apr 10.

12.

A Novel Small-Molecule Inhibitor of the Mycobacterium tuberculosis Demethylmenaquinone Methyltransferase MenG Is Bactericidal to Both Growing and Nutritionally Deprived Persister Cells.

Sukheja P, Kumar P, Mittal N, Li SG, Singleton E, Russo R, Perryman AL, Shrestha R, Awasthi D, Husain S, Soteropoulos P, Brukh R, Connell N, Freundlich JS, Alland D.

MBio. 2017 Feb 14;8(1). pii: e02022-16. doi: 10.1128/mBio.02022-16.

13.

Antimicrobials Inspired by Nonribosomal Peptide Synthetase Gene Clusters.

Vila-Farres X, Chu J, Inoyama D, Ternei MA, Lemetre C, Cohen LJ, Cho W, Reddy BV, Zebroski HA, Freundlich JS, Perlin DS, Brady SF.

J Am Chem Soc. 2017 Feb 1;139(4):1404-1407. doi: 10.1021/jacs.6b11861. Epub 2017 Jan 23.

PMID:
28055186
14.

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.

15.

Discovery of MRSA active antibiotics using primary sequence from the human microbiome.

Chu J, Vila-Farres X, Inoyama D, Ternei M, Cohen LJ, Gordon EA, Reddy BV, Charlop-Powers Z, Zebroski HA, Gallardo-Macias R, Jaskowski M, Satish S, Park S, Perlin DS, Freundlich JS, Brady SF.

Nat Chem Biol. 2016 Dec;12(12):1004-1006. doi: 10.1038/nchembio.2207. Epub 2016 Oct 17.

16.

Machine Learning Model Analysis and Data Visualization with Small Molecules Tested in a Mouse Model of Mycobacterium tuberculosis Infection (2014-2015).

Ekins S, Perryman AL, Clark AM, Reynolds RC, Freundlich JS.

J Chem Inf Model. 2016 Jul 25;56(7):1332-43. doi: 10.1021/acs.jcim.6b00004. Epub 2016 Jul 1.

17.

Open drug discovery for the Zika virus.

Ekins S, Mietchen D, Coffee M, Stratton TP, Freundlich JS, Freitas-Junior L, Muratov E, Siqueira-Neto J, Williams AJ, Andrade C.

F1000Res. 2016 Feb 9;5:150. doi: 10.12688/f1000research.8013.1. eCollection 2016.

18.

Combining Metabolite-Based Pharmacophores with Bayesian Machine Learning Models for Mycobacterium tuberculosis Drug Discovery.

Ekins S, Madrid PB, Sarker M, Li SG, Mittal N, Kumar P, Wang X, Stratton TP, Zimmerman M, Talcott C, Bourbon P, Travers M, Yadav M, Freundlich JS.

PLoS One. 2015 Oct 30;10(10):e0141076. doi: 10.1371/journal.pone.0141076. eCollection 2015.

19.

Machine learning models identify molecules active against the Ebola virus in vitro.

Ekins S, Freundlich JS, Clark AM, Anantpadma M, Davey RA, Madrid P.

Version 3. F1000Res. 2015 Oct 20 [revised 2017 Jan 1];4:1091. doi: 10.12688/f1000research.7217.3. eCollection 2015.

20.

Predicting Mouse Liver Microsomal Stability with "Pruned" Machine Learning Models and Public Data.

Perryman AL, Stratton TP, Ekins S, Freundlich JS.

Pharm Res. 2016 Feb;33(2):433-49. doi: 10.1007/s11095-015-1800-5. Epub 2015 Sep 28.

21.

Evolution of a thienopyrimidine antitubercular relying on medicinal chemistry and metabolomics insights.

Li SG, Vilchèze C, Chakraborty S, Wang X, Kim H, Anisetti M, Ekins S, Rhee KY, Jacobs WR Jr, Freundlich JS.

Tetrahedron Lett. 2015 Jun 3;56(23):3246-3250.

22.

A High Throughput Screening Assay for Anti-Mycobacterial Small Molecules Based on Adenylate Kinase Release as a Reporter of Cell Lysis.

Forbes L, Ebsworth-Mojica K, DiDone L, Li SG, Freundlich JS, Connell N, Dunman PM, Krysan DJ.

PLoS One. 2015 Jun 22;10(6):e0129234. doi: 10.1371/journal.pone.0129234. eCollection 2015.

23.

Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets.

Clark AM, Dole K, Coulon-Spektor A, McNutt A, Grass G, Freundlich JS, Reynolds RC, Ekins S.

J Chem Inf Model. 2015 Jun 22;55(6):1231-45. doi: 10.1021/acs.jcim.5b00143. Epub 2015 Jun 3.

24.

A brief review of recent Charcot-Marie-Tooth research and priorities.

Ekins S, Litterman NK, Arnold RJ, Burgess RW, Freundlich JS, Gray SJ, Higgins JJ, Langley B, Willis DE, Notterpek L, Pleasure D, Sereda MW, Moore A.

F1000Res. 2015 Feb 26;4:53. doi: 10.12688/f1000research.6160.1. eCollection 2015. Review.

25.

A common feature pharmacophore for FDA-approved drugs inhibiting the Ebola virus.

Ekins S, Freundlich JS, Coffee M.

Version 2. F1000Res. 2014 Nov 14 [revised 2014 Jan 1];3:277. doi: 10.12688/f1000research.5741.2. eCollection 2014.

26.

A virtual screen discovers novel, fragment-sized inhibitors of Mycobacterium tuberculosis InhA.

Perryman AL, Yu W, Wang X, Ekins S, Forli S, Li SG, Freundlich JS, Tonge PJ, Olson AJ.

J Chem Inf Model. 2015 Mar 23;55(3):645-59. doi: 10.1021/ci500672v. Epub 2015 Feb 17.

27.

Identification of a novel drug lead that inhibits HCV infection and cell-to-cell transmission by targeting the HCV E2 glycoprotein.

Al Olaby RR, Cocquerel L, Zemla A, Saas L, Dubuisson J, Vielmetter J, Marcotrigiano J, Khan AG, Vences Catalan F, Perryman AL, Freundlich JS, Forli S, Levy S, Balhorn R, Azzazy HM.

PLoS One. 2014 Oct 30;9(10):e111333. doi: 10.1371/journal.pone.0111333. eCollection 2014.

28.

Biological evaluation of potent triclosan-derived inhibitors of the enoyl-acyl carrier protein reductase InhA in drug-sensitive and drug-resistant strains of Mycobacterium tuberculosis.

Stec J, Vilchèze C, Lun S, Perryman AL, Wang X, Freundlich JS, Bishai W, Jacobs WR Jr, Kozikowski AP.

ChemMedChem. 2014 Nov;9(11):2528-37. doi: 10.1002/cmdc.201402255. Epub 2014 Aug 27.

29.

Minding the gaps in tuberculosis research.

Ekins S, Nuermberger EL, Freundlich JS.

Drug Discov Today. 2014 Sep;19(9):1279-82. doi: 10.1016/j.drudis.2014.06.022. Epub 2014 Jun 30. No abstract available.

PMID:
24993157
30.

Are bigger data sets better for machine learning? Fusing single-point and dual-event dose response data for Mycobacterium tuberculosis.

Ekins S, Freundlich JS, Reynolds RC.

J Chem Inf Model. 2014 Jul 28;54(7):2157-65. doi: 10.1021/ci500264r. Epub 2014 Jul 17.

31.

Folate pathway disruption leads to critical disruption of methionine derivatives in Mycobacterium tuberculosis.

Nixon MR, Saionz KW, Koo MS, Szymonifka MJ, Jung H, Roberts JP, Nandakumar M, Kumar A, Liao R, Rustad T, Sacchettini JC, Rhee KY, Freundlich JS, Sherman DR.

Chem Biol. 2014 Jul 17;21(7):819-30. doi: 10.1016/j.chembiol.2014.04.009. Epub 2014 Jun 19.

32.

Looking back to the future: predicting in vivo efficacy of small molecules versus Mycobacterium tuberculosis.

Ekins S, Pottorf R, Reynolds RC, Williams AJ, Clark AM, Freundlich JS.

J Chem Inf Model. 2014 Apr 28;54(4):1070-82. doi: 10.1021/ci500077v. Epub 2014 Apr 3.

33.

Discrimination of potent inhibitors of Toxoplasma gondii enoyl-acyl carrier protein reductase by a thermal shift assay.

Afanador GA, Muench SP, McPhillie M, Fomovska A, Schön A, Zhou Y, Cheng G, Stec J, Freundlich JS, Shieh HM, Anderson JW, Jacobus DP, Fidock DA, Kozikowski AP, Fishwick CW, Rice DW, Freire E, McLeod R, Prigge ST.

Biochemistry. 2013 Dec 23;52(51):9155-66. doi: 10.1021/bi400945y. Epub 2013 Dec 13.

34.

Fusing dual-event data sets for Mycobacterium tuberculosis machine learning models and their evaluation.

Ekins S, Freundlich JS, Reynolds RC.

J Chem Inf Model. 2013 Nov 25;53(11):3054-63. doi: 10.1021/ci400480s. Epub 2013 Oct 30.

35.

Combining computational methods for hit to lead optimization in Mycobacterium tuberculosis drug discovery.

Ekins S, Freundlich JS, Hobrath JV, Lucile White E, Reynolds RC.

Pharm Res. 2014 Feb;31(2):414-35. doi: 10.1007/s11095-013-1172-7. Epub 2013 Oct 17.

36.

Computational models for neglected diseases: gaps and opportunities.

Ponder EL, Freundlich JS, Sarker M, Ekins S.

Pharm Res. 2014 Feb;31(2):271-7. doi: 10.1007/s11095-013-1170-9. Epub 2013 Aug 30.

PMID:
23990313
37.

Antituberculosis thiophenes define a requirement for Pks13 in mycolic acid biosynthesis.

Wilson R, Kumar P, Parashar V, Vilchèze C, Veyron-Churlet R, Freundlich JS, Barnes SW, Walker JR, Szymonifka MJ, Marchiano E, Shenai S, Colangeli R, Jacobs WR Jr, Neiditch MB, Kremer L, Alland D.

Nat Chem Biol. 2013 Aug;9(8):499-506. doi: 10.1038/nchembio.1277. Epub 2013 Jun 16.

38.

Enhancing hit identification in Mycobacterium tuberculosis drug discovery using validated dual-event Bayesian models.

Ekins S, Reynolds RC, Franzblau SG, Wan B, Freundlich JS, Bunin BA.

PLoS One. 2013 May 7;8(5):e63240. doi: 10.1371/journal.pone.0063240. Print 2013.

39.

Computational models for tuberculosis drug discovery.

Ekins S, Freundlich JS.

Methods Mol Biol. 2013;993:245-62. doi: 10.1007/978-1-62703-342-8_16. Review.

PMID:
23568475
40.

Bayesian models leveraging bioactivity and cytotoxicity information for drug discovery.

Ekins S, Reynolds RC, Kim H, Koo MS, Ekonomidis M, Talaue M, Paget SD, Woolhiser LK, Lenaerts AJ, Bunin BA, Connell N, Freundlich JS.

Chem Biol. 2013 Mar 21;20(3):370-8. doi: 10.1016/j.chembiol.2013.01.011.

41.

Novel diaryl ureas with efficacy in a mouse model of malaria.

Anderson JW, Sarantakis D, Terpinski J, Kumar TR, Tsai HC, Kuo M, Ager AL, Jacobs WR Jr, Schiehser GA, Ekins S, Sacchettini JC, Jacobus DP, Fidock DA, Freundlich JS.

Bioorg Med Chem Lett. 2013 Feb 15;23(4):1022-5. doi: 10.1016/j.bmcl.2012.12.022. Epub 2012 Dec 20.

42.

Structure-guided discovery of phenyl-diketo acids as potent inhibitors of M. tuberculosis malate synthase.

Krieger IV, Freundlich JS, Gawandi VB, Roberts JP, Gawandi VB, Sun Q, Owen JL, Fraile MT, Huss SI, Lavandera JL, Ioerger TR, Sacchettini JC.

Chem Biol. 2012 Dec 21;19(12):1556-67. doi: 10.1016/j.chembiol.2012.09.018.

43.

Combining cheminformatics methods and pathway analysis to identify molecules with whole-cell activity against Mycobacterium tuberculosis.

Sarker M, Talcott C, Madrid P, Chopra S, Bunin BA, Lamichhane G, Freundlich JS, Ekins S.

Pharm Res. 2012 Aug;29(8):2115-27. doi: 10.1007/s11095-012-0741-5. Epub 2012 Apr 4.

44.

Expanding the pleuromutilin class of antibiotics by de novo chemical synthesis.

Lotesta SD, Liu J, Yates EV, Krieger I, Sacchettini JC, Freundlich JS, Sorensen EJ.

Chem Sci. 2011 Apr 14;2(7):1258-1261.

45.

Novel inhibitors of InhA efficiently kill Mycobacterium tuberculosis under aerobic and anaerobic conditions.

Vilchèze C, Baughn AD, Tufariello J, Leung LW, Kuo M, Basler CF, Alland D, Sacchettini JC, Freundlich JS, Jacobs WR Jr.

Antimicrob Agents Chemother. 2011 Aug;55(8):3889-98. doi: 10.1128/AAC.00266-11. Epub 2011 May 31.

46.

Validating new tuberculosis computational models with public whole cell screening aerobic activity datasets.

Ekins S, Freundlich JS.

Pharm Res. 2011 Aug;28(8):1859-69. doi: 10.1007/s11095-011-0413-x. Epub 2011 Mar 10.

PMID:
21547522
47.

In silico repositioning of approved drugs for rare and neglected diseases.

Ekins S, Williams AJ, Krasowski MD, Freundlich JS.

Drug Discov Today. 2011 Apr;16(7-8):298-310. doi: 10.1016/j.drudis.2011.02.016. Epub 2011 Mar 1. Review.

PMID:
21376136
48.

Essential metabolites of Mycobacterium tuberculosis and their mimics.

Lamichhane G, Freundlich JS, Ekins S, Wickramaratne N, Nolan ST, Bishai WR.

MBio. 2011 Feb 1;2(1):e00301-10. doi: 10.1128/mBio.00301-10.

49.

Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery.

Ekins S, Freundlich JS, Choi I, Sarker M, Talcott C.

Trends Microbiol. 2011 Feb;19(2):65-74. doi: 10.1016/j.tim.2010.10.005. Epub 2010 Dec 2. Review.

50.

The abyssomicin C family as in vitro inhibitors of Mycobacterium tuberculosis.

Freundlich JS, Lalgondar M, Wei JR, Swanson S, Sorensen EJ, Rubin EJ, Sacchettini JC.

Tuberculosis (Edinb). 2010 Sep;90(5):298-300. doi: 10.1016/j.tube.2010.08.002. Epub 2010 Aug 23.

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