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La ricerca find articoli where soggetti phrase all words 'ligand docking' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 52 riferimenti
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    1. Kapp, OH; Siemion, J; Kuo, J; Johnson, BA; Shankaran, V; Reba, RC; Mukherjee, J
      Comparison of the interaction of dopamine and high affinity positron emission tomography radiotracer fallypride with the dopamine D-2 receptor: a molecular modeling study

      JOURNAL OF MOLECULAR MODELING
    2. Abagyan, R; Totrov, M
      High-throughput docking for lead generation

      CURRENT OPINION IN CHEMICAL BIOLOGY
    3. Fritz, TA; Tondi, D; Finer-Moore, JS; Costi, MP; Stroud, RM
      Predicting and harnessing protein flexibility in the design of species-specific inhibitors of thymidylate synthase

      CHEMISTRY & BIOLOGY
    4. Yuriev, E; Ramsland, PA; Edmundson, AB
      Docking of combinatorial peptide libraries into a broadly cross-reactive human IgM

      JOURNAL OF MOLECULAR RECOGNITION
    5. Ewing, TJA; Makino, S; Skillman, AG; Kuntz, ID
      DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    6. David, L; Luo, R; Gilson, MK
      Ligand-receptor docking with the Mining Minima optimizer

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    7. Leach, AR; Green, DVS
      Computational chemistry in lead identification, library design and lead optimisation

      MOLECULAR SIMULATION
    8. Diller, DJ; Merz, KM
      High throughput docking for library design and library prioritization

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    9. Su, AI; Lorber, DM; Weston, GS; Baase, WA; Matthews, BW; Shoichet, BK
      Docking molecules by families to increase the diversity of hits in database screens: Computational strategy and experimental evaluation

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    10. Budin, N; Majeux, N; Tenette-Souaille, C; Caflisch, A
      Structure-based ligand design by a build-up approach and genetic algorithmsearch in conformational space

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    11. Claussen, H; Buning, C; Rarey, M; Lengauer, T
      FlexE: Efficient molecular docking considering protein structure variations

      JOURNAL OF MOLECULAR BIOLOGY
    12. Sawaryn, A; Reil, A; Seyfarth, M
      The influence of sequence microvariation among HLA-DR3 alleles on their structure and complex formation with presentation peptides

      JOURNAL OF MOLECULAR MODELING
    13. Rarey, M; Lengauer, T
      A recursive algorithm for efficient combinatorial library docking

      PERSPECTIVES IN DRUG DISCOVERY AND DESIGN
    14. Mestres, J; Knegtel, RMA
      Similarity versus docking in 3D virtual screening

      PERSPECTIVES IN DRUG DISCOVERY AND DESIGN
    15. Verkhivker, GM; Bouzida, D; Gehlhaar, DK; Rejto, PA; Arthurs, S; Colson, AB; Freer, ST; Larson, V; Luty, BA; Marrone, T; Rose, PW
      Deciphering common failures in molecular docking of ligand-protein complexes

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    16. Taylor, JS; Burnett, RM
      DARWIN: A program for docking flexible molecules

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    17. Fradera, X; Knegtel, RMA; Mestres, J
      Similarity-driven flexible ligand docking

      PROTEINS-STRUCTURE FUNCTION AND GENETICS
    18. Lavalle, SM; Finn, PW; Kavraki, LE; Latombe, JC
      A randomized kinematics-based approach to pharmacophore-constrained conformational search and database screening

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    19. Yang, JM; Kao, CY
      Flexible ligand docking using a robust evolutionary algorithm

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    20. Baxter, CA; Murray, CW; Waszkowycz, B; Li, J; Sykes, RA; Bone, RGA; Perkins, TDJ; Wylie, W
      New approach to molecular docking and its application to virtual screeningof chemical databases

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    21. Carlson, HA; McCammon, JA
      Accommodating protein flexibility in computational drug design

      MOLECULAR PHARMACOLOGY
    22. Gouldson, P; Calandra, B; Legoux, P; Kerneis, A; Rinaldi-Carmona, M; Barth, F; Le Fur, G; Ferrara, P; Shire, D
      Mutational analysis and molecular modelling of the antagonist SR 144528 binding site on the human cannabinoid CB2 receptor

      EUROPEAN JOURNAL OF PHARMACOLOGY
    23. Grunberg, R; Domgall, I; Gunther, R; Rall, K; Hofmann, HJ; Bordusa, F
      Peptide bond formation mediated by substrate mimetics - Structure-guided optimization of trypsin for synthesis

      EUROPEAN JOURNAL OF BIOCHEMISTRY
    24. Gunther, R; Thust, S; Hofmann, SJ; Bordusa, F
      Trypsin-specific acyl-4-guanidinophenyl esters for alpha-chymotrypsin-catalysed reactions - Computational predictions, hydrolyses, and peptide bond formation

      EUROPEAN JOURNAL OF BIOCHEMISTRY
    25. Polshakov, VI; Morgan, WD; Birdsall, B; Feeney, J
      Validation of a new restraint docking method for solution structure determinations of protein-ligand complexes

      JOURNAL OF BIOMOLECULAR NMR
    26. Murray, CW; Baxter, CA; Frenkel, AD
      The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    27. Liu, M; Wang, SM
      MCDOCK: A Monte Carlo simulation approach to the molecular docking problem

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    28. Makino, S; Ewing, TJA; Kuntz, ID
      DREAM++: Flexible docking program for virtual combinatorial libraries

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    29. Filizola, M; Carteni-Farina, M; Perez, JJ
      Molecular modeling study of the differential ligand-receptor interaction at the mu, delta and kappa opioid receptors

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    30. Zacharias, M; Sklenar, H
      Harmonic modes as variables to approximately account for receptor flexibility in ligand-receptor docking simulations: Application to DNA minor grooveligand complex

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    31. Godden, JW; Stahura, FL; Bajorath, J
      Statistical analysis of computational docking of large compound data basesto distinct protein binding sites

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    32. Kolossavary, I; Guida, WC
      Low-mode conformational search elucidated: Application to C39H80 and flexible docking of 9-deazaguanine inhibitors into PNP

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    33. Charifson, PS; Corkery, JJ; Murcko, MA; Walters, WP
      Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins

      JOURNAL OF MEDICINAL CHEMISTRY
    34. Minke, WE; Diller, DJ; Hol, WGJ; Verlinde, CLMJ
      The role of waters in docking strategies with incremental flexibility for carbohydrate derivatives: Heat-labile enterotoxin, a multivalent test case

      JOURNAL OF MEDICINAL CHEMISTRY
    35. Bouzida, D; Rejto, PA; Verkhivker, GM
      Monte Carlo study of ligand-protein binding energy landscapes with the weighted histogram analysis method

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    36. WALTERS WP; STAHL MT; MURCKO MA
      VIRTUAL SCREENING - AN OVERVIEW

      Drug discovery today
    37. Meyer, M; Wohlfahrt, G; Knablein, J; Schomburg, D
      Aspects of the mechanism of catalysis of glucose oxidase: A docking, molecular mechanics and quantum chemical study

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    38. BAXTER CA; MURRAY CW; CLARK DE; WESTHEAD DR; ELDRIDGE MD
      FLEXIBLE DOCKING USING TABU SEARCH AND AN EMPIRICAL ESTIMATE OF BINDING-AFFINITY

      Proteins
    39. SANDAK B; WOLFSON HJ; NUSSINOV R
      FLEXIBLE DOCKING ALLOWING INDUCED FIT IN PROTEINS - INSIGHTS FROM AN OPEN TO CLOSED CONFORMATIONAL ISOMERS

      Proteins
    40. WESTHEAD DR; CLARK DE; MURRAY CW
      A COMPARISON OF HEURISTIC-SEARCH ALGORITHMS FOR MOLECULAR DOCKING

      Journal of computer-aided molecular design
    41. COUTINHO PM; DOWD MK; REILLY PJ
      AUTOMATED DOCKING OF MONOSACCHARIDE SUBSTRATES AND ANALOGS AND METHYLALPHA-ACARVIOSINIDE IN THE GLUCOAMYLASE ACTIVE-SITE

      Proteins
    42. GORSE AD; GREADY JE
      MOLECULAR-DYNAMICS SIMULATIONS OF THE DOCKING OF SUBSTITUTED N5-DEAZAPTERINS TO DIHYDROFOLATE-REDUCTASE

      Protein engineering
    43. CAFLISCH A; FISCHER S; KARPLUS M
      DOCKING BY MONTE-CARLO MINIMIZATION WITH A SOLVATION CORRECTION - APPLICATION TO AN FKBP-SUBSTRATE COMPLEX

      Journal of computational chemistry
    44. JONES G; WILLETT P; GLEN RC; LEACH AR; TAYLOR R
      DEVELOPMENT AND VALIDATION OF A GENETIC ALGORITHM FOR FLEXIBLE DOCKING

      Journal of Molecular Biology
    45. PARRILL AL
      EVOLUTIONARY AND GENETIC METHODS IN DRUG DESIGN

      Drug discovery today
    46. CLARK DE; WESTHEAD DR
      EVOLUTIONARY ALGORITHMS IN COMPUTER-AIDED MOLECULAR DESIGN

      Journal of computer-aided molecular design
    47. GSCHWEND DA; KUNTZ ID
      ORIENTATIONAL SAMPLING AND RIGID-BODY MINIMIZATION IN MOLECULAR DOCKING REVISITED - ON-THE-FLY OPTIMIZATION AND DEGENERACY REMOVAL

      Journal of computer-aided molecular design
    48. VERKHIVKER GM; REJTO PA; GEHLHAAR DK; FREER ST
      EXPLORING THE ENERGY LANDSCAPES OF MOLECULAR RECOGNITION BY A GENETICALGORITHM - ANALYSIS OF THE REQUIREMENTS FOR ROBUST DOCKING OF HIV-1 PROTEASE AND FKRP-12 COMPLEXES

      Proteins
    49. METZGER TG; PATERLINI MG; PORTOGHESE PS; FERGUSON DM
      APPLICATION OF THE MESSAGE-ADDRESS CONCEPT TO THE DOCKING OF NALTREXONE AND SELECTIVE NALTREXONE-DERIVED OPIOID ANTAGONISTS INTO OPIOID RECEPTOR MODELS

      Neurochemical research
    50. KING BL; VAJDA S; DELISI C
      EMPIRICAL FREE-ENERGY AS A TARGET FUNCTION IN DOCKING AND DESIGN - APPLICATION TO HIV-1 PROTEASE INHIBITORS

      FEBS letters
    51. JONES G; WILLETT P; GLEN RC
      MOLECULAR RECOGNITION OF RECEPTOR-SITES USING A GENETIC ALGORITHM WITH A DESCRIPTION OF DESOLVATION

      Journal of Molecular Biology
    52. SUN E; COHEN FE
      COMPUTER-ASSISTED DRUG DISCOVERY - A REVIEW

      Gene


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Documento generato il 22/10/20 alle ore 15:34:14