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208 related items for PubMed ID: 25644934

  • 1. Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitors.
    Kong X, Pan P, Li D, Tian S, Li Y, Hou T.
    Phys Chem Chem Phys; 2015 Feb 28; 17(8):6098-113. PubMed ID: 25644934
    [Abstract] [Full Text] [Related]

  • 2. Importance of protein flexibility in molecular recognition: a case study on Type-I1/2 inhibitors of ALK.
    Kong X, Sun H, Pan P, Zhu F, Chang S, Xu L, Li Y, Hou T.
    Phys Chem Chem Phys; 2018 Feb 14; 20(7):4851-4863. PubMed ID: 29383359
    [Abstract] [Full Text] [Related]

  • 3. Importance of protein flexibility in ranking ERK2 Type I1/2 inhibitor affinities: a computational study.
    Niu Y, Yao X, Ji H.
    RSC Adv; 2019 Apr 17; 9(22):12441-12454. PubMed ID: 35515820
    [Abstract] [Full Text] [Related]

  • 4. Rapid development of piperidine carboxamides as potent and selective anaplastic lymphoma kinase inhibitors.
    Bryan MC, Whittington DA, Doherty EM, Falsey JR, Cheng AC, Emkey R, Brake RL, Lewis RT.
    J Med Chem; 2012 Feb 23; 55(4):1698-705. PubMed ID: 22263917
    [Abstract] [Full Text] [Related]

  • 5. An integrated molecular modeling approach for in silico design of new tetracyclic derivatives as ALK inhibitors.
    Peddi SR, Sivan SK, Manga V.
    J Recept Signal Transduct Res; 2016 Oct 23; 36(5):488-504. PubMed ID: 26758803
    [Abstract] [Full Text] [Related]

  • 6. Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations.
    Shen M, Zhou S, Li Y, Pan P, Zhang L, Hou T.
    Mol Biosyst; 2013 Mar 23; 9(3):361-74. PubMed ID: 23340525
    [Abstract] [Full Text] [Related]

  • 7. Molecular dynamics simulation and free energy calculation studies of kinase inhibitors binding to active and inactive conformations of VEGFR-2.
    Wu X, Wan S, Wang G, Jin H, Li Z, Tian Y, Zhu Z, Zhang J.
    J Mol Graph Model; 2015 Mar 23; 56():103-12. PubMed ID: 25594497
    [Abstract] [Full Text] [Related]

  • 8. Theoretical study on the interaction of pyrrolopyrimidine derivatives as LIMK2 inhibitors: insight into structure-based inhibitor design.
    Shen M, Zhou S, Li Y, Li D, Hou T.
    Mol Biosyst; 2013 Oct 23; 9(10):2435-46. PubMed ID: 23881296
    [Abstract] [Full Text] [Related]

  • 9. Assessing an ensemble docking-based virtual screening strategy for kinase targets by considering protein flexibility.
    Tian S, Sun H, Pan P, Li D, Zhen X, Li Y, Hou T.
    J Chem Inf Model; 2014 Oct 27; 54(10):2664-79. PubMed ID: 25233367
    [Abstract] [Full Text] [Related]

  • 10. Selective mechanisms and molecular design of 2,4 Diarylaminopyrimidines as ALK inhibitors.
    Tu J, Song LT, Zhai HL, Wang J, Zhang XY.
    Int J Biol Macromol; 2018 Oct 15; 118(Pt A):1149-1156. PubMed ID: 30001602
    [Abstract] [Full Text] [Related]

  • 11. Discovery of 7-azaindole based anaplastic lymphoma kinase (ALK) inhibitors: wild type and mutant (L1196M) active compounds with unique binding mode.
    Gummadi VR, Rajagopalan S, Looi CY, Paydar M, Renukappa GA, Ainan BR, Krishnamurthy NR, Panigrahi SK, Mahasweta K, Raghuramachandran S, Rajappa M, Ramanathan A, Lakshminarasimhan A, Ramachandra M, Wong PF, Mustafa MR, Nanduri S, Hosahalli S.
    Bioorg Med Chem Lett; 2013 Sep 01; 23(17):4911-8. PubMed ID: 23880539
    [Abstract] [Full Text] [Related]

  • 12. Molecular Simulation Studies on the Binding Selectivity of Type-I Inhibitors in the Complexes with ROS1 versus ALK.
    Tian Y, Yu Y, Shen Y, Wan H, Chang S, Zhang T, Wan S, Zhang J.
    J Chem Inf Model; 2017 Apr 24; 57(4):977-987. PubMed ID: 28318251
    [Abstract] [Full Text] [Related]

  • 13. Importance of protein flexibility on molecular recognition: modeling binding mechanisms of aminopyrazine inhibitors to Nek2.
    Tang X, Wang Z, Lei T, Zhou W, Chang S, Li D.
    Phys Chem Chem Phys; 2018 Feb 21; 20(8):5591-5605. PubMed ID: 29270587
    [Abstract] [Full Text] [Related]

  • 14. Scaffold hopping identifies 6,8-disubstituted purines as novel anaplastic lymphoma kinase inhibitors.
    Schlütke L, Immer M, Preu L, Totzke F, Schächtele C, Kubbutat MHG, Kunick C.
    Eur J Pharm Biopharm; 2018 May 21; 126():89-94. PubMed ID: 28315448
    [Abstract] [Full Text] [Related]

  • 15. Studies of N(9)-arenthenyl purines as novel DFG-in and DFG-out dual Src/Abl inhibitors using 3D-QSAR, docking and molecular dynamics simulations.
    Ma S, Zeng G, Fang D, Wang J, Wu W, Xie W, Tan S, Zheng K.
    Mol Biosyst; 2015 Feb 21; 11(2):394-406. PubMed ID: 25406390
    [Abstract] [Full Text] [Related]

  • 16. Piperidine-3,4-diol and piperidine-3-ol derivatives of pyrrolo[2,1-f][1,2,4]triazine as inhibitors of anaplastic lymphoma kinase.
    Mesaros EF, Angeles TS, Albom MS, Wagner JC, Aimone LD, Wan W, Lu L, Huang Z, Olsen M, Kordwitz E, Haltiwanger RC, Landis AJ, Cheng M, Ruggeri BA, Ator MA, Dorsey BD, Ott GR.
    Bioorg Med Chem Lett; 2015 Mar 01; 25(5):1047-52. PubMed ID: 25655723
    [Abstract] [Full Text] [Related]

  • 17. Discovery of Potent ALK Inhibitors Using Pharmacophore-Informatics Strategy.
    James N, Ramanathan K.
    Cell Biochem Biophys; 2018 Jun 01; 76(1-2):111-124. PubMed ID: 28477056
    [Abstract] [Full Text] [Related]

  • 18. Importance of Incorporating Protein Flexibility in Molecule Modeling: A Theoretical Study on Type I1/2 NIK Inhibitors.
    Shen C, Liu H, Wang X, Lei T, Wang E, Xu L, Yu H, Li D, Yao X.
    Front Pharmacol; 2019 Jun 01; 10():345. PubMed ID: 31024312
    [Abstract] [Full Text] [Related]

  • 19. Discovery of ZAP70 inhibitors by high-throughput docking into a conformation of its kinase domain generated by molecular dynamics.
    Zhao H, Caflisch A.
    Bioorg Med Chem Lett; 2013 Oct 15; 23(20):5721-6. PubMed ID: 23993776
    [Abstract] [Full Text] [Related]

  • 20. Structural insights into the ATP binding pocket of the anaplastic lymphoma kinase by site-directed mutagenesis, inhibitor binding analysis, and homology modeling.
    Gunby RH, Ahmed S, Sottocornola R, Gasser M, Redaelli S, Mologni L, Tartari CJ, Belloni V, Gambacorti-Passerini C, Scapozza L.
    J Med Chem; 2006 Sep 21; 49(19):5759-68. PubMed ID: 16970400
    [Abstract] [Full Text] [Related]

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