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386 related items for PubMed ID: 18785151

  • 1. A novel method for protein-ligand binding affinity prediction and the related descriptors exploration.
    Li S, Xi L, Wang C, Li J, Lei B, Liu H, Yao X.
    J Comput Chem; 2009 Apr 30; 30(6):900-9. PubMed ID: 18785151
    [Abstract] [Full Text] [Related]

  • 2. Hierarchical PLS modeling for predicting the binding of a comprehensive set of structurally diverse protein-ligand complexes.
    Lindström A, Pettersson F, Almqvist F, Berglund A, Kihlberg J, Linusson A.
    J Chem Inf Model; 2006 Apr 30; 46(3):1154-67. PubMed ID: 16711735
    [Abstract] [Full Text] [Related]

  • 3. The PDBbind database: methodologies and updates.
    Wang R, Fang X, Lu Y, Yang CY, Wang S.
    J Med Chem; 2005 Jun 16; 48(12):4111-9. PubMed ID: 15943484
    [Abstract] [Full Text] [Related]

  • 4. Surface descriptors for protein-ligand affinity prediction.
    Zamora I, Oprea T, Cruciani G, Pastor M, Ungell AL.
    J Med Chem; 2003 Jan 02; 46(1):25-33. PubMed ID: 12502357
    [Abstract] [Full Text] [Related]

  • 5. Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F.
    Wang XS, Tang H, Golbraikh A, Tropsha A.
    J Chem Inf Model; 2008 May 02; 48(5):997-1013. PubMed ID: 18470978
    [Abstract] [Full Text] [Related]

  • 6. An extensive test of 14 scoring functions using the PDBbind refined set of 800 protein-ligand complexes.
    Wang R, Lu Y, Fang X, Wang S.
    J Chem Inf Comput Sci; 2004 May 02; 44(6):2114-25. PubMed ID: 15554682
    [Abstract] [Full Text] [Related]

  • 7. Application of validated QSAR models of D1 dopaminergic antagonists for database mining.
    Oloff S, Mailman RB, Tropsha A.
    J Med Chem; 2005 Nov 17; 48(23):7322-32. PubMed ID: 16279792
    [Abstract] [Full Text] [Related]

  • 8. A general approach for developing system-specific functions to score protein-ligand docked complexes using support vector inductive logic programming.
    Amini A, Shrimpton PJ, Muggleton SH, Sternberg MJ.
    Proteins; 2007 Dec 01; 69(4):823-31. PubMed ID: 17910057
    [Abstract] [Full Text] [Related]

  • 9. PostDOCK: a structural, empirical approach to scoring protein ligand complexes.
    Springer C, Adalsteinsson H, Young MM, Kegelmeyer PW, Roe DC.
    J Med Chem; 2005 Nov 03; 48(22):6821-31. PubMed ID: 16250641
    [Abstract] [Full Text] [Related]

  • 10. QSAR modeling of human serum protein binding with several modeling techniques utilizing structure-information representation.
    Votano JR, Parham M, Hall LM, Hall LH, Kier LB, Oloff S, Tropsha A.
    J Med Chem; 2006 Nov 30; 49(24):7169-81. PubMed ID: 17125269
    [Abstract] [Full Text] [Related]

  • 11. Novel scoring functions comprising QXP, SASA, and protein side-chain entropy terms.
    Giordanetto F, Cotesta S, Catana C, Trosset JY, Vulpetti A, Stouten PF, Kroemer RT.
    J Chem Inf Comput Sci; 2004 Nov 30; 44(3):882-93. PubMed ID: 15154753
    [Abstract] [Full Text] [Related]

  • 12. Quantitative structure-activity relationship models for predicting biological properties, developed by combining structure- and ligand-based approaches: an application to the human ether-a-go-go-related gene potassium channel inhibition.
    Coi A, Massarelli I, Saraceno M, Carli N, Testai L, Calderone V, Bianucci AM.
    Chem Biol Drug Des; 2009 Oct 30; 74(4):416-33. PubMed ID: 19751420
    [Abstract] [Full Text] [Related]

  • 13. Information theory-based scoring function for the structure-based prediction of protein-ligand binding affinity.
    Kulharia M, Goody RS, Jackson RM.
    J Chem Inf Model; 2008 Oct 30; 48(10):1990-8. PubMed ID: 18767831
    [Abstract] [Full Text] [Related]

  • 14. SFCscore: scoring functions for affinity prediction of protein-ligand complexes.
    Sotriffer CA, Sanschagrin P, Matter H, Klebe G.
    Proteins; 2008 Nov 01; 73(2):395-419. PubMed ID: 18442132
    [Abstract] [Full Text] [Related]

  • 15. Rough set-based proteochemometrics modeling of G-protein-coupled receptor-ligand interactions.
    Strömbergsson H, Prusis P, Midelfart H, Lapinsh M, Wikberg JE, Komorowski J.
    Proteins; 2006 Apr 01; 63(1):24-34. PubMed ID: 16435365
    [Abstract] [Full Text] [Related]

  • 16. Generalized modeling of enzyme-ligand interactions using proteochemometrics and local protein substructures.
    Strömbergsson H, Kryshtafovych A, Prusis P, Fidelis K, Wikberg JE, Komorowski J, Hvidsten TR.
    Proteins; 2006 Nov 15; 65(3):568-79. PubMed ID: 16948162
    [Abstract] [Full Text] [Related]

  • 17. Diverse, high-quality test set for the validation of protein-ligand docking performance.
    Hartshorn MJ, Verdonk ML, Chessari G, Brewerton SC, Mooij WT, Mortenson PN, Murray CW.
    J Med Chem; 2007 Feb 22; 50(4):726-41. PubMed ID: 17300160
    [Abstract] [Full Text] [Related]

  • 18. gCOMBINE: A graphical user interface to perform structure-based comparative binding energy (COMBINE) analysis on a set of ligand-receptor complexes.
    Gil-Redondo R, Klett J, Gago F, Morreale A.
    Proteins; 2010 Jan 22; 78(1):162-72. PubMed ID: 19705486
    [Abstract] [Full Text] [Related]

  • 19. Investigation of protein retention and selectivity in HIC systems using quantitative structure retention relationship models.
    Ladiwala A, Xia F, Luo Q, Breneman CM, Cramer SM.
    Biotechnol Bioeng; 2006 Apr 05; 93(5):836-50. PubMed ID: 16276531
    [Abstract] [Full Text] [Related]

  • 20. An all atom energy based computational protocol for predicting binding affinities of protein-ligand complexes.
    Jain T, Jayaram B.
    FEBS Lett; 2005 Dec 05; 579(29):6659-66. PubMed ID: 16307743
    [Abstract] [Full Text] [Related]

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