Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 50 of 71

1.

In-silico guided discovery of novel CCR9 antagonists.

Zhang X, Cross JB, Romero J, Heifetz A, Humphries E, Hall K, Wu Y, Stucka S, Zhang J, Chandonnet H, Lippa B, Ryan MD, Baber JC.

J Comput Aided Mol Des. 2018 Apr;32(4):573-582. doi: 10.1007/s10822-018-0113-2. Epub 2018 Mar 26.

PMID:
29582229
2.

Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery.

Heifetz A, Southey M, Morao I, Townsend-Nicholson A, Bodkin MJ.

Methods Mol Biol. 2018;1705:375-394. doi: 10.1007/978-1-4939-7465-8_19.

PMID:
29188574
3.

Synergistic Use of GPCR Modeling and SDM Experiments to Understand Ligand Binding.

Potterton A, Heifetz A, Townsend-Nicholson A.

Methods Mol Biol. 2018;1705:335-343. doi: 10.1007/978-1-4939-7465-8_15.

PMID:
29188570
4.

Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.

Chudyk EI, Sarrat L, Aldeghi M, Fedorov DG, Bodkin MJ, James T, Southey M, Robinson R, Morao I, Heifetz A.

Methods Mol Biol. 2018;1705:179-195. doi: 10.1007/978-1-4939-7465-8_8.

PMID:
29188563
5.

The longevity gene INDY (I'm Not Dead Yet) in metabolic control: Potential as pharmacological target.

Willmes DM, Kurzbach A, Henke C, Schumann T, Zahn G, Heifetz A, Jordan J, Helfand SL, Birkenfeld AL.

Pharmacol Ther. 2018 May;185:1-11. doi: 10.1016/j.pharmthera.2017.10.003. Epub 2017 Oct 5. Review.

6.

Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method.

Morao I, Fedorov DG, Robinson R, Southey M, Townsend-Nicholson A, Bodkin MJ, Heifetz A.

J Comput Chem. 2017 Sep 5;38(23):1987-1990. doi: 10.1002/jcc.24850. Epub 2017 Jul 4.

7.

The sentinel behaviour of Arabian babbler floaters.

Ostreiher R, Heifetz A.

R Soc Open Sci. 2017 Feb 8;4(2):160738. doi: 10.1098/rsos.160738. eCollection 2017 Feb.

8.

Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations.

Aldeghi M, Heifetz A, Bodkin MJ, Knapp S, Biggin PC.

J Am Chem Soc. 2017 Jan 18;139(2):946-957. doi: 10.1021/jacs.6b11467. Epub 2017 Jan 9.

9.

Guiding lead optimization with GPCR structure modeling and molecular dynamics.

Heifetz A, James T, Morao I, Bodkin MJ, Biggin PC.

Curr Opin Pharmacol. 2016 Oct;30:14-21. doi: 10.1016/j.coph.2016.06.004. Epub 2016 Jul 13. Review.

PMID:
27419904
10.

Assessment of Hydration Thermodynamics at Protein Interfaces with Grid Cell Theory.

Gerogiokas G, Southey MW, Mazanetz MP, Heifetz A, Bodkin M, Law RJ, Henchman RH, Michel J.

J Phys Chem B. 2016 Oct 13;120(40):10442-10452. Epub 2016 Sep 29.

PMID:
27645529
11.

Beyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties.

Biggin PC, Aldeghi M, Bodkin MJ, Heifetz A.

Adv Exp Med Biol. 2016;922:161-181. doi: 10.1007/978-3-319-35072-1_12.

PMID:
27553242
12.

Using the fragment molecular orbital method to investigate agonist-orexin-2 receptor interactions.

Heifetz A, Aldeghi M, Chudyk EI, Fedorov DG, Bodkin MJ, Biggin PC.

Biochem Soc Trans. 2016 Apr 15;44(2):574-81. doi: 10.1042/BST20150250. Review.

13.

Fragment Molecular Orbital Method Applied to Lead Optimization of Novel Interleukin-2 Inducible T-Cell Kinase (ITK) Inhibitors.

Heifetz A, Trani G, Aldeghi M, MacKinnon CH, McEwan PA, Brookfield FA, Chudyk EI, Bodkin M, Pei Z, Burch JD, Ortwine DF.

J Med Chem. 2016 May 12;59(9):4352-63. doi: 10.1021/acs.jmedchem.6b00045. Epub 2016 Mar 17.

PMID:
26950250
14.

Application of an Integrated GPCR SAR-Modeling Platform To Explain the Activation Selectivity of Human 5-HT2C over 5-HT2B.

Heifetz A, Storer RI, McMurray G, James T, Morao I, Aldeghi M, Bodkin MJ, Biggin PC.

ACS Chem Biol. 2016 May 20;11(5):1372-82. doi: 10.1021/acschembio.5b01045. Epub 2016 Mar 7.

PMID:
26900768
15.

Accurate calculation of the absolute free energy of binding for drug molecules.

Aldeghi M, Heifetz A, Bodkin MJ, Knapp S, Biggin PC.

Chem Sci. 2016 Jan 14;7(1):207-218. Epub 2015 Oct 7.

16.

The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions.

Heifetz A, Chudyk EI, Gleave L, Aldeghi M, Cherezov V, Fedorov DG, Biggin PC, Bodkin MJ.

J Chem Inf Model. 2016 Jan 25;56(1):159-72. doi: 10.1021/acs.jcim.5b00644. Epub 2015 Dec 24.

PMID:
26642258
17.

Discovery of the First Selective, Nonpeptidic Orexin 2 Receptor Agonists.

Heifetz A, Bodkin MJ, Biggin PC.

J Med Chem. 2015 Oct 22;58(20):7928-30. doi: 10.1021/acs.jmedchem.5b01394. Epub 2015 Sep 16.

PMID:
26375584
18.

GPCR structure, function, drug discovery and crystallography: report from Academia-Industry International Conference (UK Royal Society) Chicheley Hall, 1-2 September 2014.

Heifetz A, Schertler GF, Seifert R, Tate CG, Sexton PM, Gurevich VV, Fourmy D, Cherezov V, Marshall FH, Storer RI, Moraes I, Tikhonova IG, Tautermann CS, Hunt P, Ceska T, Hodgson S, Bodkin MJ, Singh S, Law RJ, Biggin PC.

Naunyn Schmiedebergs Arch Pharmacol. 2015 Aug;388(8):883-903. doi: 10.1007/s00210-015-1111-8. Epub 2015 Mar 14.

19.

Evaluation of water displacement energetics in protein binding sites with grid cell theory.

Gerogiokas G, Southey MW, Mazanetz MP, Heifetz A, Bodkin M, Law RJ, Michel J.

Phys Chem Chem Phys. 2015 Apr 7;17(13):8416-26. doi: 10.1039/c4cp05572a. Epub 2015 Jan 20. Erratum in: Phys Chem Chem Phys. 2015 Jun 28;17(24):16213. Hefeitz, A [corrected to Heifetz, A].

PMID:
25600031
20.

Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK).

Trani G, Barker JJ, Bromidge SM, Brookfield FA, Burch JD, Chen Y, Eigenbrot C, Heifetz A, Ismaili MHA, Johnson A, Krülle TM, MacKinnon CH, Maghames R, McEwan PA, Montalbetti CAGN, Ortwine DF, Pérez-Fuertes Y, Vaidya DG, Wang X, Zarrin AA, Pei Z.

Bioorg Med Chem Lett. 2014 Dec 15;24(24):5818-5823. doi: 10.1016/j.bmcl.2014.10.020. Epub 2014 Oct 12.

PMID:
25455497
21.

Multiparameter optimization in CNS drug discovery: design of pyrimido[4,5-d]azepines as potent 5-hydroxytryptamine 2C (5-HT₂C) receptor agonists with exquisite functional selectivity over 5-HT₂A and 5-HT₂B receptors.

Storer RI, Brennan PE, Brown AD, Bungay PJ, Conlon KM, Corbett MS, DePianta RP, Fish PV, Heifetz A, Ho DK, Jessiman AS, McMurray G, de Oliveira CA, Roberts LR, Root JA, Shanmugasundaram V, Shapiro MJ, Skerten M, Westbrook D, Wheeler S, Whitlock GA, Wright J.

J Med Chem. 2014 Jun 26;57(12):5258-69. doi: 10.1021/jm5003292. Epub 2014 Jun 17.

PMID:
24878222
22.

Toward an understanding of agonist binding to human Orexin-1 and Orexin-2 receptors with G-protein-coupled receptor modeling and site-directed mutagenesis.

Heifetz A, Barker O, Morris GB, Law RJ, Slack M, Biggin PC.

Biochemistry. 2013 Nov 19;52(46):8246-60. doi: 10.1021/bi401119m. Epub 2013 Nov 8.

23.

Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK).

MacKinnon CH, Lau K, Burch JD, Chen Y, Dines J, Ding X, Eigenbrot C, Heifetz A, Jaochico A, Johnson A, Kraemer J, Kruger S, Krülle TM, Liimatta M, Ly J, Maghames R, Montalbetti CA, Ortwine DF, Pérez-Fuertes Y, Shia S, Stein DB, Trani G, Vaidya DG, Wang X, Bromidge SM, Wu LC, Pei Z.

Bioorg Med Chem Lett. 2013 Dec 1;23(23):6331-5. doi: 10.1016/j.bmcl.2013.09.069. Epub 2013 Oct 1.

PMID:
24138940
24.

Fighting obesity with a sugar-based library: discovery of novel MCH-1R antagonists by a new computational-VAST approach for exploration of GPCR binding sites.

Heifetz A, Barker O, Verquin G, Wimmer N, Meutermans W, Pal S, Law RJ, Whittaker M.

J Chem Inf Model. 2013 May 24;53(5):1084-99. doi: 10.1021/ci4000882. Epub 2013 Apr 26.

PMID:
23590178
25.

Study of human Orexin-1 and -2 G-protein-coupled receptors with novel and published antagonists by modeling, molecular dynamics simulations, and site-directed mutagenesis.

Heifetz A, Morris GB, Biggin PC, Barker O, Fryatt T, Bentley J, Hallett D, Manikowski D, Pal S, Reifegerste R, Slack M, Law R.

Biochemistry. 2012 Apr 17;51(15):3178-97. doi: 10.1021/bi300136h. Epub 2012 Apr 5.

PMID:
22448975
26.

An efficient iterative algorithm for computation of scattering from dielectric objects.

Liao S, Gopalsami N, Venugopal A, Heifetz A, Raptis AC.

Opt Express. 2011 Feb 14;19(4):3304-15. doi: 10.1364/OE.19.003304.

PMID:
21369153
27.

Novel 6,7,8,9-tetrahydro-5H-1,4,7,10a-tetraaza-cyclohepta[f]indene analogues as potent and selective 5-HT(2C) agonists for the treatment of metabolic disorders.

Tye H, Mueller SG, Prestle J, Scheuerer S, Schindler M, Nosse B, Prevost N, Brown CJ, Heifetz A, Moeller C, Pedret-Dunn A, Whittaker M.

Bioorg Med Chem Lett. 2011 Jan 1;21(1):34-7. doi: 10.1016/j.bmcl.2010.11.089. Epub 2010 Nov 24.

PMID:
21146986
28.

Using electrophysiology and in silico three-dimensional modeling to reduce human Ether-à-go-go related gene K(+) channel inhibition in a histamine H3 receptor antagonist program.

Davenport AJ, Möller C, Heifetz A, Mazanetz MP, Law RJ, Ebneth A, Gemkow MJ.

Assay Drug Dev Technol. 2010 Dec;8(6):781-9. doi: 10.1089/adt.2010.0322. Epub 2010 Dec 6.

PMID:
21133680
29.

Photonic Nanojets.

Heifetz A, Kong SC, Sahakian AV, Taflove A, Backman V.

J Comput Theor Nanosci. 2009 Sep 1;6(9):1979-1992.

30.

Millimeter wave detection of nuclear radiation: an alternative detection mechanism.

Gopalsami N, Chien HT, Heifetz A, Koehl ER, Raptis AC.

Rev Sci Instrum. 2009 Aug;80(8):084702. doi: 10.1063/1.3206114.

PMID:
19725673
31.

High-speed inline holographic Stokesmeter imaging.

Liu X, Heifetz A, Tseng SC, Shahriar MS.

Appl Opt. 2009 Jul 1;48(19):3803-8.

PMID:
19571939
32.

Optical methodology for detecting histologically unapparent nanoscale consequences of genetic alterations in biological cells.

Subramanian H, Pradhan P, Liu Y, Capoglu IR, Li X, Rogers JD, Heifetz A, Kunte D, Roy HK, Taflove A, Backman V.

Proc Natl Acad Sci U S A. 2008 Dec 23;105(51):20118-23. doi: 10.1073/pnas.0804723105. Epub 2008 Dec 10.

33.

Subdiffraction optical resolution of a gold nanosphere located within the nanojet of a Mie-resonant dielectric microsphere.

Heifetz A, Simpson JJ, Kong SC, Taflove A, Backman V.

Opt Express. 2007 Dec 10;15(25):17334-42.

PMID:
19551027
35.

Cytokine profile of human adipose-derived stem cells: expression of angiogenic, hematopoietic, and pro-inflammatory factors.

Kilroy GE, Foster SJ, Wu X, Ruiz J, Sherwood S, Heifetz A, Ludlow JW, Stricker DM, Potiny S, Green P, Halvorsen YD, Cheatham B, Storms RW, Gimble JM.

J Cell Physiol. 2007 Sep;212(3):702-9.

PMID:
17477371
36.

Shift-invariant real-time edge-enhanced VanderLugt correlator using video-rate compatible photorefractive polymer.

Heifetz A, Pati GS, Shen JT, Lee JK, Shahriar MS, Phan C, Yamamoto M.

Appl Opt. 2006 Aug 20;45(24):6148-53.

PMID:
16892116
37.

An integrated in silico 3D model-driven discovery of a novel, potent, and selective amidosulfonamide 5-HT1A agonist (PRX-00023) for the treatment of anxiety and depression.

Becker OM, Dhanoa DS, Marantz Y, Chen D, Shacham S, Cheruku S, Heifetz A, Mohanty P, Fichman M, Sharadendu A, Nudelman R, Kauffman M, Noiman S.

J Med Chem. 2006 Jun 1;49(11):3116-35.

PMID:
16722631
38.

Demonstration of a multiwave coherent holographic beam combiner in a polymeric substrate.

Yum HN, Hemmer PR, Heifetz A, Shen JT, Lee JK, Tripathi R, Shahriar MS.

Opt Lett. 2005 Nov 15;30(22):3012-4.

PMID:
16315705
39.

Monoclonal antibody to a DNA-binding domain of p53 mimics charge structure of DNA: anti-idiotypes to the anti-p53 antibody are anti-DNA.

Herkel J, Kam N, Erez N, Mimran A, Heifetz A, Eisenstein M, Rotter V, Cohen IR.

Eur J Immunol. 2004 Dec;34(12):3623-32.

40.

PREDICT modeling and in-silico screening for G-protein coupled receptors.

Shacham S, Marantz Y, Bar-Haim S, Kalid O, Warshaviak D, Avisar N, Inbal B, Heifetz A, Fichman M, Topf M, Naor Z, Noiman S, Becker OM.

Proteins. 2004 Oct 1;57(1):51-86.

PMID:
15326594
41.

G protein-coupled receptors: in silico drug discovery in 3D.

Becker OM, Marantz Y, Shacham S, Inbal B, Heifetz A, Kalid O, Bar-Haim S, Warshaviak D, Fichman M, Noiman S.

Proc Natl Acad Sci U S A. 2004 Aug 3;101(31):11304-9. Epub 2004 Jul 26.

42.

Prediction of the unknown: inspiring experience with the CAPRI experiment.

Ben-Zeev E, Berchanski A, Heifetz A, Shapira B, Eisenstein M.

Proteins. 2003 Jul 1;52(1):41-6.

PMID:
12784366
43.

Effect of local shape modifications of molecular surfaces on rigid-body protein-protein docking.

Heifetz A, Eisenstein M.

Protein Eng. 2003 Mar;16(3):179-85.

PMID:
12702797
44.

Electrostatics in protein-protein docking.

Heifetz A, Katchalski-Katzir E, Eisenstein M.

Protein Sci. 2002 Mar;11(3):571-87.

45.

Beta 2-microglobulin removal by synthetic dialysis membranes. Mechanisms and kinetics of the molecule.

Ronco C, Heifetz A, Fox K, Curtin C, Brendolan A, Gastaldon F, Crepaldi C, Fortunato A, Pietribasi G, Caberlotto A, Brunello A, Milan Manani S, Zanella M, La Greca G.

Int J Artif Organs. 1997 Mar;20(3):136-43.

PMID:
9151148
46.

A morphological study of differentiated hepatocytes in vitro.

Arterburn LM, Zurlo J, Yager JD, Overton RM, Heifetz AH.

Hepatology. 1995 Jul;22(1):175-87.

PMID:
7601410
47.

Functional peptide-polyurethane conjugates with extended circulatory half-lives.

Braatz JA, Yasuda Y, Olden K, Yamada KM, Heifetz AH.

Bioconjug Chem. 1993 Jul-Aug;4(4):262-7.

PMID:
8218482
48.

A new hydrophilic polymer for biomaterial coatings with low protein adsorption.

Braatz JA, Heifetz AH, Kehr CL.

J Biomater Sci Polym Ed. 1992;3(6):451-62.

PMID:
1419974
49.

Monoclonal antibody production in hollow fiber bioreactors using serum-free medium.

Heifetz AH, Braatz JA, Wolfe RA, Barry RM, Miller DA, Solomon BA.

Biotechniques. 1989 Feb;7(2):192-9.

PMID:
2629847
50.

A new serum-free medium for monoclonal antibody production.

Wolfe RA, Braatz JA, Miller DA, Heifetz AH.

Biotechniques. 1988 Jan;6(1):62-7.

PMID:
3273394

Supplemental Content

Loading ...
Support Center