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Items: 23

1.

Capturing mixture composition: an open machine-readable format for representing mixed substances.

Clark AM, McEwen LR, Gedeck P, Bunin BA.

J Cheminform. 2019 May 23;11(1):33. doi: 10.1186/s13321-019-0357-4.

2.

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.

3.

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.

4.

Thermodynamic Proxies to Compensate for Biases in Drug Discovery Methods.

Ekins S, Litterman NK, Lipinski CA, Bunin BA.

Pharm Res. 2016 Jan;33(1):194-205. doi: 10.1007/s11095-015-1779-y. Epub 2015 Aug 27.

PMID:
26311555
5.

Machine Learning Models and Pathway Genome Data Base for Trypanosoma cruzi Drug Discovery.

Ekins S, de Siqueira-Neto JL, McCall LI, Sarker M, Yadav M, Ponder EL, Kallel EA, Kellar D, Chen S, Arkin M, Bunin BA, McKerrow JH, Talcott C.

PLoS Negl Trop Dis. 2015 Jun 26;9(6):e0003878. doi: 10.1371/journal.pntd.0003878. eCollection 2015.

6.

Computational prediction and validation of an expert's evaluation of chemical probes.

Litterman NK, Lipinski CA, Bunin BA, Ekins S.

J Chem Inf Model. 2014 Oct 27;54(10):2996-3004. doi: 10.1021/ci500445u. Epub 2014 Oct 7.

7.

Fast and accurate semantic annotation of bioassays exploiting a hybrid of machine learning and user confirmation.

Clark AM, Bunin BA, Litterman NK, Schürer SC, Visser U.

PeerJ. 2014 Aug 14;2:e524. doi: 10.7717/peerj.524. eCollection 2014.

8.

Bayesian models for screening and TB Mobile for target inference with Mycobacterium tuberculosis.

Ekins S, Casey AC, Roberts D, Parish T, Bunin BA.

Tuberculosis (Edinb). 2014 Mar;94(2):162-9. doi: 10.1016/j.tube.2013.12.001. Epub 2013 Dec 19.

9.

Ten simple rules for cultivating open science and collaborative R&D.

Masum H, Rao A, Good BM, Todd MH, Edwards AM, Chan L, Bunin BA, Su AI, Thomas Z, Bourne PE.

PLoS Comput Biol. 2013;9(9):e1003244. doi: 10.1371/journal.pcbi.1003244. Epub 2013 Sep 26. No abstract available.

10.

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.

11.

The Collaborative Drug Discovery (CDD) database.

Ekins S, Bunin BA.

Methods Mol Biol. 2013;993:139-54. doi: 10.1007/978-1-62703-342-8_10.

PMID:
23568469
12.

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.

13.

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.

14.

Bottlenecks caused by software gaps in miRNA and RNAi research.

Ekins S, Shigeta R, Bunin BA.

Pharm Res. 2012 Jul;29(7):1717-21. doi: 10.1007/s11095-012-0712-x. Epub 2012 Feb 24.

PMID:
22362409
15.

Alternative business models for drug discovery.

Bunin BA, Ekins S.

Drug Discov Today. 2011 Aug;16(15-16):643-5. doi: 10.1016/j.drudis.2011.06.012. Epub 2011 Jul 2. No abstract available.

PMID:
21745585
16.

Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis.

Ekins S, Kaneko T, Lipinski CA, Bradford J, Dole K, Spektor A, Gregory K, Blondeau D, Ernst S, Yang J, Goncharoff N, Hohman MM, Bunin BA.

Mol Biosyst. 2010 Nov;6(11):2316-2324. doi: 10.1039/c0mb00104j. Epub 2010 Sep 8.

PMID:
20835433
17.

Using open source computational tools for predicting human metabolic stability and additional absorption, distribution, metabolism, excretion, and toxicity properties.

Gupta RR, Gifford EM, Liston T, Waller CL, Hohman M, Bunin BA, Ekins S.

Drug Metab Dispos. 2010 Nov;38(11):2083-90. doi: 10.1124/dmd.110.034918. Epub 2010 Aug 6.

PMID:
20693417
18.

Chemical space: missing pieces in cheminformatics.

Ekins S, Gupta RR, Gifford E, Bunin BA, Waller CL.

Pharm Res. 2010 Oct;27(10):2035-9. doi: 10.1007/s11095-010-0229-0. Epub 2010 Aug 4.

PMID:
20683645
19.

A collaborative database and computational models for tuberculosis drug discovery.

Ekins S, Bradford J, Dole K, Spektor A, Gregory K, Blondeau D, Hohman M, Bunin BA.

Mol Biosyst. 2010 May;6(5):840-51. doi: 10.1039/b917766c. Epub 2010 Feb 9.

PMID:
20567770
20.

Solid-phase synthesis of 1-substituted tetrahydroisoquinoline derivatives employing BOC-protected tetrahydroisoquinoline carboxylic acids.

Bunin BA, Dener JM, Kelly DE, Paras NA, Tario JD, Tushup SP.

J Comb Chem. 2004 Jul-Aug;6(4):487-96.

PMID:
15244409
21.

Increasing the efficiency of small-molecule drug discovery.

Bunin BA.

Drug Discov Today. 2003 Sep 15;8(18):823-6. Review. No abstract available.

PMID:
12963315
22.

Synthesis and evaluation of 1,4-benzodiazepine libraries.

Bunin BA, Plunkett MJ, Ellman JA.

Methods Enzymol. 1996;267:448-65. No abstract available.

PMID:
8743332
23.

The combinatorial synthesis and chemical and biological evaluation of a 1,4-benzodiazepine library.

Bunin BA, Plunkett MJ, Ellman JA.

Proc Natl Acad Sci U S A. 1994 May 24;91(11):4708-12.

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