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Results: 1 to 20 of 21

1.

Specificity and affinity quantification of flexible recognition from underlying energy landscape topography.

Chu X, Wang J.

PLoS Comput Biol. 2014 Aug 21;10(8):e1003782. doi: 10.1371/journal.pcbi.1003782. eCollection 2014 Aug.

PMID:
25144525
[PubMed - in process]
Free PMC Article
2.

P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscape.

Sun H, Li Y, Tian S, Wang J, Hou T.

PLoS Comput Biol. 2014 Jul 17;10(7):e1003729. doi: 10.1371/journal.pcbi.1003729. eCollection 2014 Jul.

PMID:
25033171
[PubMed - in process]
Free PMC Article
3.

Conjugation with polyamines enhances the antibacterial and anticancer activity of chloramphenicol.

Kostopoulou ON, Kouvela EC, Magoulas GE, Garnelis T, Panagoulias I, Rodi M, Papadopoulos G, Mouzaki A, Dinos GP, Papaioannou D, Kalpaxis DL.

Nucleic Acids Res. 2014;42(13):8621-34. doi: 10.1093/nar/gku539. Epub 2014 Jun 17.

PMID:
24939899
[PubMed - in process]
Free PMC Article
4.

Discovery of novel insulin-like growth factor-1 receptor inhibitors with unique time-dependent binding kinetics.

Jin M, Petronella BA, Cooke A, Kadalbajoo M, Siu KW, Kleinberg A, May EW, Gokhale PC, Schulz R, Kahler J, Bittner MA, Foreman K, Pachter JA, Wild R, Epstein D, Mulvihill MJ.

ACS Med Chem Lett. 2013 May 23;4(7):627-31. doi: 10.1021/ml400160a. eCollection 2013 Jul 11.

PMID:
24900721
[PubMed]
Free PMC Article
5.

Towards structural systems pharmacology to study complex diseases and personalized medicine.

Xie L, Ge X, Tan H, Xie L, Zhang Y, Hart T, Yang X, Bourne PE.

PLoS Comput Biol. 2014 May 15;10(5):e1003554. doi: 10.1371/journal.pcbi.1003554. eCollection 2014 May.

PMID:
24830652
[PubMed - in process]
Free PMC Article
6.

Rational optimization of drug-target residence time: insights from inhibitor binding to the Staphylococcus aureus FabI enzyme-product complex.

Chang A, Schiebel J, Yu W, Bommineni GR, Pan P, Baxter MV, Khanna A, Sotriffer CA, Kisker C, Tonge PJ.

Biochemistry. 2013 Jun 18;52(24):4217-28. doi: 10.1021/bi400413c. Epub 2013 Jun 6.

PMID:
23697754
[PubMed - indexed for MEDLINE]
Free PMC Article
7.

Structure-kinetic relationship study of CDK8/CycC specific compounds.

Schneider EV, Böttcher J, Huber R, Maskos K, Neumann L.

Proc Natl Acad Sci U S A. 2013 May 14;110(20):8081-6. doi: 10.1073/pnas.1305378110. Epub 2013 Apr 29.

PMID:
23630251
[PubMed - indexed for MEDLINE]
Free PMC Article
8.

Two-component covalent inhibitor.

Cornett EM, Gerasimova YV, Kolpashchikov DM.

Bioorg Med Chem. 2013 Apr 1;21(7):1988-91. doi: 10.1016/j.bmc.2013.01.021. Epub 2013 Jan 22.

PMID:
23411398
[PubMed - indexed for MEDLINE]
Free PMC Article
9.

Computational analysis and predictive modeling of polymorph descriptors.

Lee Y, Jana S, Acharya G, Lee CH.

Chem Cent J. 2013 Feb 4;7(1):23. doi: 10.1186/1752-153X-7-23.

PMID:
23379683
[PubMed]
Free PMC Article
10.

On the interaction mechanisms of a p53 peptide and nutlin with the MDM2 and MDMX proteins: a Brownian dynamics study.

ElSawy KM, Verma CS, Joseph TL, Lane DP, Twarock R, Caves LS.

Cell Cycle. 2013 Feb 1;12(3):394-404. doi: 10.4161/cc.23511. Epub 2013 Jan 16.

PMID:
23324352
[PubMed - indexed for MEDLINE]
Free PMC Article
11.

Thiolactomycin-based β-ketoacyl-AcpM synthase A (KasA) inhibitors: fragment-based inhibitor discovery using transient one-dimensional nuclear overhauser effect NMR spectroscopy.

Kapilashrami K, Bommineni GR, Machutta CA, Kim P, Lai CT, Simmerling C, Picart F, Tonge PJ.

J Biol Chem. 2013 Mar 1;288(9):6045-52. doi: 10.1074/jbc.M112.414516. Epub 2013 Jan 10.

PMID:
23306195
[PubMed - indexed for MEDLINE]
Free PMC Article
12.

Biomolecular Interactions of small-molecule inhibitors affecting the YopH protein tyrosine phosphatase.

Hogan M, Bahta M, Cherry S, Lountos GT, Tropea JE, Zhao BM, Burke TR Jr, Waugh DS, Ulrich RG.

Chem Biol Drug Des. 2013 Mar;81(3):323-33. doi: 10.1111/cbdd.12097.

PMID:
23241354
[PubMed - indexed for MEDLINE]
Free PMC Article
13.

Noninvasive determination of 2-[18F]-fluoroisonicotinic acid hydrazide pharmacokinetics by positron emission tomography in Mycobacterium tuberculosis-infected mice.

Weinstein EA, Liu L, Ordonez AA, Wang H, Hooker JM, Tonge PJ, Jain SK.

Antimicrob Agents Chemother. 2012 Dec;56(12):6284-90. doi: 10.1128/AAC.01644-12. Epub 2012 Sep 24. Erratum in: Antimicrob Agents Chemother. 2013 Jan;57(1):678.

PMID:
23006755
[PubMed - indexed for MEDLINE]
Free PMC Article
14.

Avibactam is a covalent, reversible, non-β-lactam β-lactamase inhibitor.

Ehmann DE, Jahić H, Ross PL, Gu RF, Hu J, Kern G, Walkup GK, Fisher SL.

Proc Natl Acad Sci U S A. 2012 Jul 17;109(29):11663-8. doi: 10.1073/pnas.1205073109. Epub 2012 Jul 2.

PMID:
22753474
[PubMed - indexed for MEDLINE]
Free PMC Article
15.

From dynamic combinatorial 'hit' to lead: in vitro and in vivo activity of compounds targeting the pathogenic RNAs that cause myotonic dystrophy.

Ofori LO, Hoskins J, Nakamori M, Thornton CA, Miller BL.

Nucleic Acids Res. 2012 Jul;40(13):6380-90. doi: 10.1093/nar/gks298. Epub 2012 Apr 6.

PMID:
22492623
[PubMed - indexed for MEDLINE]
Free PMC Article
16.

Evidence for dynamics in proteins as a mechanism for ligand dissociation.

Carroll MJ, Mauldin RV, Gromova AV, Singleton SF, Collins EJ, Lee AL.

Nat Chem Biol. 2012 Jan 15;8(3):246-52. doi: 10.1038/nchembio.769.

PMID:
22246400
[PubMed - indexed for MEDLINE]
Free PMC Article
17.

Mechanism-based inactivation by aromatization of the transaminase BioA involved in biotin biosynthesis in Mycobaterium tuberculosis.

Shi C, Geders TW, Park SW, Wilson DJ, Boshoff HI, Abayomi O, Barry CE 3rd, Schnappinger D, Finzel BC, Aldrich CC.

J Am Chem Soc. 2011 Nov 16;133(45):18194-201. doi: 10.1021/ja204036t. Epub 2011 Oct 24.

PMID:
21988601
[PubMed - indexed for MEDLINE]
Free PMC Article
18.

Evaluating the sensitivity of Mycobacterium tuberculosis to biotin deprivation using regulated gene expression.

Woong Park S, Klotzsche M, Wilson DJ, Boshoff HI, Eoh H, Manjunatha U, Blumenthal A, Rhee K, Barry CE 3rd, Aldrich CC, Ehrt S, Schnappinger D.

PLoS Pathog. 2011 Sep;7(9):e1002264. doi: 10.1371/journal.ppat.1002264. Epub 2011 Sep 29.

PMID:
21980288
[PubMed - indexed for MEDLINE]
Free PMC Article
19.

Pathway and mechanism of drug binding to G-protein-coupled receptors.

Dror RO, Pan AC, Arlow DH, Borhani DW, Maragakis P, Shan Y, Xu H, Shaw DE.

Proc Natl Acad Sci U S A. 2011 Aug 9;108(32):13118-23. doi: 10.1073/pnas.1104614108. Epub 2011 Jul 21.

PMID:
21778406
[PubMed - indexed for MEDLINE]
Free PMC Article
20.

Drug discovery using chemical systems biology: weak inhibition of multiple kinases may contribute to the anti-cancer effect of nelfinavir.

Xie L, Evangelidis T, Xie L, Bourne PE.

PLoS Comput Biol. 2011 Apr;7(4):e1002037. doi: 10.1371/journal.pcbi.1002037. Epub 2011 Apr 28.

PMID:
21552547
[PubMed - indexed for MEDLINE]
Free PMC Article

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