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Journal Abstract Search

259 related items for PubMed ID: 17436259

  • 1. From modeling to medicinal chemistry: automatic generation of two-dimensional complex diagrams.
    Stierand K, Rarey M.
    ChemMedChem; 2007 Jun; 2(6):853-60. PubMed ID: 17436259
    [Abstract] [Full Text] [Related]

  • 2. Molecular complexes at a glance: automated generation of two-dimensional complex diagrams.
    Stierand K, Maass PC, Rarey M.
    Bioinformatics; 2006 Jul 15; 22(14):1710-6. PubMed ID: 16632493
    [Abstract] [Full Text] [Related]

  • 3. Molecular conceptor for training in medicinal chemistry, drug design, and cheminformatics.
    Cohen C, Fischel O, Cohen E.
    Chem Biol Drug Des; 2007 Jan 15; 69(1):75-82. PubMed ID: 17313460
    [Abstract] [Full Text] [Related]

  • 4. Importance of molecular computer modeling in anticancer drug development.
    Geromichalos GD.
    J BUON; 2007 Sep 15; 12 Suppl 1():S101-18. PubMed ID: 17935268
    [Abstract] [Full Text] [Related]

  • 5. Scaffold selection and scaffold hopping in lead generation: a medicinal chemistry perspective.
    Zhao H.
    Drug Discov Today; 2007 Feb 15; 12(3-4):149-55. PubMed ID: 17275735
    [Abstract] [Full Text] [Related]

  • 6. Incorporating protein flexibility in structure-based drug discovery: using HIV-1 protease as a test case.
    Meagher KL, Carlson HA.
    J Am Chem Soc; 2004 Oct 20; 126(41):13276-81. PubMed ID: 15479081
    [Abstract] [Full Text] [Related]

  • 7. LigEvolutioner, a new strategy for modification and optimization of lead compounds in receptor/ligand complexes.
    Zhou P, Tian F, Shang Z.
    Chem Biol Drug Des; 2008 Dec 20; 72(6):525-32. PubMed ID: 19090919
    [Abstract] [Full Text] [Related]

  • 8. A semiempirical free energy force field with charge-based desolvation.
    Huey R, Morris GM, Olson AJ, Goodsell DS.
    J Comput Chem; 2007 Apr 30; 28(6):1145-52. PubMed ID: 17274016
    [Abstract] [Full Text] [Related]

  • 9. Metal complexes in medicinal chemistry: new vistas and challenges in drug design.
    Thompson KH, Orvig C.
    Dalton Trans; 2006 Feb 14; (6):761-4. PubMed ID: 16437168
    [Abstract] [Full Text] [Related]

  • 10. De novo ligand design to an ensemble of protein structures.
    Todorov NP, Buenemann CL, Alberts IL.
    Proteins; 2006 Jul 01; 64(1):43-59. PubMed ID: 16555306
    [Abstract] [Full Text] [Related]

  • 11. Development and validation of AMANDA, a new algorithm for selecting highly relevant regions in Molecular Interaction Fields.
    Durán A, Martínez GC, Pastor M.
    J Chem Inf Model; 2008 Sep 01; 48(9):1813-23. PubMed ID: 18693718
    [Abstract] [Full Text] [Related]

  • 12. Modeling of metal interaction geometries for protein-ligand docking.
    Seebeck B, Reulecke I, Kämper A, Rarey M.
    Proteins; 2008 May 15; 71(3):1237-54. PubMed ID: 18041759
    [Abstract] [Full Text] [Related]

  • 13. Recent developments in de novo design and scaffold hopping.
    Mauser H, Guba W.
    Curr Opin Drug Discov Devel; 2008 May 15; 11(3):365-74. PubMed ID: 18428090
    [Abstract] [Full Text] [Related]

  • 14. Lead optimization via high-throughput molecular docking.
    Joseph-McCarthy D, Baber JC, Feyfant E, Thompson DC, Humblet C.
    Curr Opin Drug Discov Devel; 2007 May 15; 10(3):264-74. PubMed ID: 17554852
    [Abstract] [Full Text] [Related]

  • 15. Detailed comparison of the protein-ligand docking efficiencies of GOLD, a commercial package and ArgusLab, a licensable freeware.
    Joy S, Nair PS, Hariharan R, Pillai MR.
    In Silico Biol; 2006 May 15; 6(6):601-5. PubMed ID: 17518767
    [Abstract] [Full Text] [Related]

  • 16. LEA3D: a computer-aided ligand design for structure-based drug design.
    Douguet D, Munier-Lehmann H, Labesse G, Pochet S.
    J Med Chem; 2005 Apr 07; 48(7):2457-68. PubMed ID: 15801836
    [Abstract] [Full Text] [Related]

  • 17. Empirical scoring functions for advanced protein-ligand docking with PLANTS.
    Korb O, Stützle T, Exner TE.
    J Chem Inf Model; 2009 Jan 07; 49(1):84-96. PubMed ID: 19125657
    [Abstract] [Full Text] [Related]

  • 18. Exploring experimental sources of multiple protein conformations in structure-based drug design.
    Damm KL, Carlson HA.
    J Am Chem Soc; 2007 Jul 04; 129(26):8225-35. PubMed ID: 17555316
    [Abstract] [Full Text] [Related]

  • 19. A hybrid method of molecular dynamics and harmonic dynamics for docking of flexible ligand to flexible receptor.
    Tatsumi R, Fukunishi Y, Nakamura H.
    J Comput Chem; 2004 Dec 04; 25(16):1995-2005. PubMed ID: 15473011
    [Abstract] [Full Text] [Related]

  • 20. Automated molecular simulation based binding affinity calculator for ligand-bound HIV-1 proteases.
    Sadiq SK, Wright D, Watson SJ, Zasada SJ, Stoica I, Coveney PV.
    J Chem Inf Model; 2008 Sep 04; 48(9):1909-19. PubMed ID: 18710212
    [Abstract] [Full Text] [Related]

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