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Journal Abstract Search

365 related items for PubMed ID: 26457994

  • 1. Accurate Binding Free Energy Predictions in Fragment Optimization.
    Steinbrecher TB, Dahlgren M, Cappel D, Lin T, Wang L, Krilov G, Abel R, Friesner R, Sherman W.
    J Chem Inf Model; 2015 Nov 23; 55(11):2411-20. PubMed ID: 26457994
    [Abstract] [Full Text] [Related]

  • 2. Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2.
    Athanasiou C, Vasilakaki S, Dellis D, Cournia Z.
    J Comput Aided Mol Des; 2018 Jan 23; 32(1):21-44. PubMed ID: 29119352
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  • 3. Advancing Drug Discovery through Enhanced Free Energy Calculations.
    Abel R, Wang L, Harder ED, Berne BJ, Friesner RA.
    Acc Chem Res; 2017 Jul 18; 50(7):1625-1632. PubMed ID: 28677954
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  • 4. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations.
    Cournia Z, Allen B, Sherman W.
    J Chem Inf Model; 2017 Dec 26; 57(12):2911-2937. PubMed ID: 29243483
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  • 5. Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.
    Deng N, Flynn WF, Xia J, Vijayan RS, Zhang B, He P, Mentes A, Gallicchio E, Levy RM.
    J Comput Aided Mol Des; 2016 Sep 26; 30(9):743-751. PubMed ID: 27562018
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  • 6. Protein-Ligand Binding Free Energy Calculations with FEP.
    Wang L, Chambers J, Abel R.
    Methods Mol Biol; 2019 Sep 26; 2022():201-232. PubMed ID: 31396905
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  • 7. Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery.
    Wang L, Deng Y, Wu Y, Kim B, LeBard DN, Wandschneider D, Beachy M, Friesner RA, Abel R.
    J Chem Theory Comput; 2017 Jan 10; 13(1):42-54. PubMed ID: 27933808
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  • 9. How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.
    Kaus JW, Harder E, Lin T, Abel R, McCammon JA, Wang L.
    J Chem Theory Comput; 2015 Jun 09; 11(6):2670-9. PubMed ID: 26085821
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  • 11. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors.
    Ferrari AM, Degliesposti G, Sgobba M, Rastelli G.
    Bioorg Med Chem; 2007 Dec 15; 15(24):7865-77. PubMed ID: 17870536
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  • 14. Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.
    Wang L, Wu Y, Deng Y, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Frye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Friesner RA, Abel R.
    J Am Chem Soc; 2015 Feb 25; 137(7):2695-703. PubMed ID: 25625324
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  • 18. Absolute Binding Free Energy Calculation and Design of a Subnanomolar Inhibitor of Phosphodiesterase-10.
    Li Z, Huang Y, Wu Y, Chen J, Wu D, Zhan CG, Luo HB.
    J Med Chem; 2019 Feb 28; 62(4):2099-2111. PubMed ID: 30689375
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  • 19. Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation.
    Lenselink EB, Louvel J, Forti AF, van Veldhoven JPD, de Vries H, Mulder-Krieger T, McRobb FM, Negri A, Goose J, Abel R, van Vlijmen HWT, Wang L, Harder E, Sherman W, IJzerman AP, Beuming T.
    ACS Omega; 2016 Aug 31; 1(2):293-304. PubMed ID: 30023478
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