Catalogo Articoli (Spogli Riviste)

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La ricerca find articoli where soggetti phrase all words 'DIRECTED QUANTITATIVE STRUCTURE' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 60 riferimenti
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    1. Tice, CM
      Selecting the right compounds for screening: does Lipinski's Rule of 5 forpharmaceuticals apply to agrochemicals?

      PEST MANAGEMENT SCIENCE
    2. Remko, M; Walsh, OA; Richards, WG
      Molecular structure and gas-phase reactivity of clonidine and rilmenidine:Two-layered ONIOM calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    3. Matter, H; Baringhaus, KH; Naumann, T; Klabunde, T; Pirard, B
      Computational approaches towards the rational design of drug-like compoundlibraries

      COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
    4. Remko, M; Walsh, OA; Richards, WG
      Theoretical study of molecular structure, tautomerism, and geometrical isomerism of moxonidine: Two-layered ONIOM calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    5. Klimes, J; Zimova, G; Kastner, P; Klimesova, V; Palat, K
      Determination of lipophilicity of potential antituberculous drugs by reversed-phase high performance liquid chromatography

      JOURNAL OF LIQUID CHROMATOGRAPHY & RELATED TECHNOLOGIES
    6. Romanelli, GP; Cafferata, LRF; Castro, EA
      Ameliorate QSPR study of alkyl hydroperoxides

      RUSSIAN JOURNAL OF GENERAL CHEMISTRY
    7. Mannhold, R; van de Waterbeemd, H
      Substructure and whole molecule approaches for calculating log P

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    8. Waisser, K; Hladuvkova, J; Kunes, J; Kubicova, L; Klimesova, V; Karajannis, P; Kaustova, J
      Synthesis and antimycobacterial activity of salicylanilides substituted inposition 5

      CHEMICAL PAPERS-CHEMICKE ZVESTI
    9. Schafferhans, A; Klebe, G
      Docking ligands onto binding site representations derived from proteins built by homology modelling

      JOURNAL OF MOLECULAR BIOLOGY
    10. Barril, X; Munoz, J; Luque, FJ; Orozco, M
      Simplified descriptions of the topological distribution of hydrophilic/hydrophobic characteristics of molecules

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    11. Viswanadhan, VN; Ghose, AK; Wendoloski, JJ
      Estimating aqueous solvation and lipophilicity of small organic molecules:A comparative overview of atom/group contribution methods

      PERSPECTIVES IN DRUG DISCOVERY AND DESIGN
    12. Petrauskas, AA; Kolovanov, EA
      ACD/Log P method description

      PERSPECTIVES IN DRUG DISCOVERY AND DESIGN
    13. Jager, R; Schmidt, F; Schilling, B; Brickmann, J
      Localization and quantification of hydrophobicity: The molecular free energy density (MolFESD) concept and its application to sweetness recognition

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    14. Petrov, JG; Polymeropoulos, EE; Mohwald, H
      Langmuir monolayers with fluorinated groups in the hydrophilic head. 1. Comparison of trifluoroethyl behenate and ethyl behenate monolayers: Molecular models, mechanical properties, stability

      LANGMUIR
    15. Malan, SF; Van der Walt, JJ; Van der Schyf, CJ
      Structure-activity relationships of polycyclic aromatic amines with calcium channel blocking activity

      ARCHIV DER PHARMAZIE
    16. Turker, L
      Hexahydro-1,3,5-trinitro-1,3,5-triazine-embedded cyclophanes

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    17. Romanelli, GP; Cafferata, LFR; Castro, EA
      An improved QSAR study of toxicity of saturated alcohols

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    18. Maekawa, Y; Miwa, T; Okabe, Y; Rames-Langlade, G; Ueno, T
      Dissolution inhibitory effect of a urea additive on a carboxyl polymer through a supramolecular structure

      MACROMOLECULES
    19. Luque, FJ; Barril, X; Orozco, M
      Fractional description of free energies of solvation

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    20. Kristl, A; Pecar, S; Kmetec, V
      Are calculated log P values for some guanine derivatives by different computer programs reliable?

      INTERNATIONAL JOURNAL OF PHARMACEUTICS
    21. Ghidini, E; Delcanale, M; Servadio, V; Pietra, C; Bergamaschi, M; Villetti, G; Redenti, E; Ventura, P; Merlini, L
      Synthesis of a new series of N-hydroxy, N-alkylamides of aminoacids as ligands of NMDA glycine site

      EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
    22. Tse, G; Blankschtein, D; Shefer, A; Shefer, S
      Thermodynamic prediction of active ingredient loading in polymeric microparticles

      JOURNAL OF CONTROLLED RELEASE
    23. Turker, L
      PM3 treatment of monoazacyclacenes

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    24. Wildman, SA; Crippen, GM
      Prediction of physicochemical parameters by atomic contributions

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    25. Viswanadhan, VN; Ghose, AK; Singh, UC; Wendoloski, JJ
      Prediction of solvation free energies of small organic molecules: Additive-constitutive models based on molecular fingerprints and atomic constants

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    26. Paruszewski, R; Jaworski, P; Winiecka, I; Tautt, J; Dudkiewicz, J
      New renin inhibitors with hydrophilic C-terminus

      PHARMAZIE
    27. Matter, H; Schwab, W
      Affinity and selectivity of matrix metalloproteinase inhibitors: A chemometrical study from the perspective of ligands and proteins

      JOURNAL OF MEDICINAL CHEMISTRY
    28. Waisser, K; Machacek, M; Dostal, H; Gregor, J; Kubicova, L; Klimesova, V; Kunes, J; Palat, K; Hladuvkova, J; Kaustova, J; Mollmann, U
      Relationships between the chemical structure of substances and their antimycobacterial activity against atypical strains. Part 18. 3-phenyl-2H-1,3-benzoxazine-2,4(3H)-diones and isosteric 3-phenylquinazoline-2,4 (1H, 3H)-diones

      COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
    29. MATTER H
      A VALIDATION-STUDY OF MOLECULAR DESCRIPTORS FOR THE RATIONAL DESIGN OF PEPTIDE LIBRARIES

      The journal of peptide research
    30. GHOSE AK; VISWANADHAN VN; WENDOLOSKI JJ
      PREDICTION OF HYDROPHOBIC (LIPOPHILIC) PROPERTIES OF SMALL ORGANIC-MOLECULES USING FRAGMENTAL METHODS - AN ANALYSIS OF ALOGP AND CLOGP METHODS

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
    31. BODOR N; BUCHWALD P; HUANG MJ
      COMPUTER-ASSISTED DESIGN OF NEW DRUGS BASED ON RETROMETABOLIC CONCEPTS

      SAR and QSAR in environmental research (Print)
    32. BUCHWALD P; BODOR N
      OCTANOL-WATER PARTITION - SEARCHING FOR PREDICTIVE MODELS

      Current medicinal chemistry
    33. Mannhold, R; Cruciani, G; Dross, K; Rekker, R
      Multivariate analysis of experimental and computational descriptors of molecular lipophilicity

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    34. Du, QS; Mezey, PG
      Heuristic lipophilicity potential for computer-aided rational drug design:Optimizations of screening functions and parameters

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    35. GOLOVANOV AP; EFREMOV RG; JARAVINE VA; VERGOTEN G; KIRPICHNIKOV MP; ARSENIEV AS
      A NEW METHOD TO CHARACTERIZE HYDROPHOBIC ORGANIZATION OF PROTEINS - APPLICATION TO RATIONAL PROTEIN ENGINEERING OF BARNASE

      Journal of biomolecular structure & dynamics
    36. Ertl, P
      QSAR analysis through the World-Wide Web

      CHIMIA
    37. BREINDL A; BECK B; CLARK T; GLEN RC
      PREDICTION OF THE N-OCTANOL WATER PARTITION-COEFFICIENT, LOGP, USING A COMBINATION OF SEMIEMPIRICAL MO-CALCULATIONS AND A NEURAL-NETWORK/

      JOURNAL OF MOLECULAR MODELING
    38. DU QS; ARTECA GA; MEZEY PG
      HEURISTIC LIPOPHILICITY POTENTIAL FOR COMPUTER-AIDED RATIONAL DRUG DESIGN

      Journal of computer-aided molecular design
    39. MESTRES J; ROHRER DC; MAGGIORA GM
      MIMIC - A MOLECULAR-FIELD MATCHING PROGRAM - EXPLOITING APPLICABILITYOF MOLECULAR SIMILARITY APPROACHES

      Journal of computational chemistry
    40. ERTL P; JACOB O
      WWW-BASED CHEMICAL INFORMATION-SYSTEM

      Journal of molecular structure. Theochem
    41. WANG RX; FU Y; LAI LH
      A NEW ATOM-ADDITIVE METHOD FOR CALCULATING PARTITION-COEFFICIENTS

      Journal of chemical information and computer sciences
    42. CSIZMADIA F; TSANTILIKAKOULIDOU A; PANDERI I; DARVAS F
      PREDICTION OF DISTRIBUTION COEFFICIENT FROM STRUCTURE .1. ESTIMATION METHOD

      Journal of pharmaceutical sciences
    43. MATTER H
      SELECTING OPTIMALLY DIVERSE COMPOUNDS FROM STRUCTURE DATABASES - A VALIDATION-STUDY OF 2-DIMENSIONAL AND 3-DIMENSIONAL MOLECULAR DESCRIPTORS

      Journal of medicinal chemistry
    44. MANNHOLD R; DROSS K
      CALCULATION PROCEDURES FOR MOLECULAR LIPOPHILICITY - A COMPARATIVE-STUDY

      Quantitative structure-activity relationships
    45. DU QH; ARTECA GA
      MODELING LIPOPHILICITY FROM THE DISTRIBUTION OF ELECTROSTATIC POTENTIAL ON A MOLECULAR-SURFACE

      Journal of computer-aided molecular design
    46. ROZAS I; MARTIN M
      MOLECULAR LIPOPHILIC POTENTIAL ON VAN-DER-WAALS SURFACES AS A TOOL INTHE STUDY OF 4-ALKYLPYRAZOLES

      Journal of chemical information and computer sciences
    47. IVANCIUC O
      CHEMPLUS FOR WINDOWS

      Journal of chemical information and computer sciences
    48. ROZAS I; DU QS; ARTECA GA
      INTERRELATION BETWEEN ELECTROSTATIC AND LIPOPHILICITY POTENTIALS ON MOLECULAR-SURFACES

      Journal of molecular graphics
    49. AKAGI T; MITANI S; ITO K; SHIGEHARA I; KOMYOJI T; MATSUO N
      STRUCTURE-ACTIVITY-RELATIONSHIPS OF PYRIDYLCARBAMATES ACTIVE AGAINST BOTH BENZIMIDAZOLE-SENSITIVE AND BENZIMIDAZOLE-RESISTANT ISOLATES OF BOTRYTIS-CINEREA

      Pesticide science
    50. MANNHOLD R; REKKER RF; SONNTAG C; TERLAAK AM; DROSS K; POLYMEROPOULOS EE
      COMPARATIVE-EVALUATION OF THE PREDICTIVE POWER OF CALCULATION PROCEDURES FOR MOLECULAR LIPOPHILICITY

      Journal of pharmaceutical sciences
    51. MEYLAN WM; HOWARD PH
      ATOM FRAGMENT CONTRIBUTION METHOD FOR ESTIMATING OCTANOL-WATER PARTITION-COEFFICIENTS

      Journal of pharmaceutical sciences
    52. DEAN JR; KANE M; KHUNDKER S; DOWLE C; TRANTER RL; JONES P
      ESTIMATION AND DETERMINATION OF STEROID SOLUBILITY IN SUPERCRITICAL CARBON-DIOXIDE

      Analyst
    53. HEIDEN W; BRICKMANN J
      SEGMENTATION OF PROTEIN SURFACES USING FUZZY-LOGIC

      Journal of molecular graphics
    54. PIXNER P; HEIDEN W; MERX H; MOECKEL G; MOLLER A; BRICKMANN J
      EMPIRICAL-METHOD FOR THE QUANTIFICATION AND LOCALIZATION OF MOLECULARHYDROPHOBICITY

      Journal of chemical information and computer sciences
    55. KLOPMAN G; LI JY; WANG SM; DIMAYUGA M
      COMPUTER AUTOMATED LOG P CALCULATIONS BASED ON AN EXTENDED GROUP-CONTRIBUTION APPROACH

      Journal of chemical information and computer sciences
    56. HEIDEN W; MOECKEL G; BRICKMANN J
      A NEW APPROACH TO ANALYSIS AND DISPLAY OF LOCAL LIPOPHILICITY HYDROPHILICITY MAPPED ON MOLECULAR-SURFACES

      Journal of computer-aided molecular design
    57. EFREMOV RG; ALIX AJP
      ENVIRONMENTAL CHARACTERISTICS OF RESIDUES IN PROTEINS - 3-DIMENSIONALMOLECULAR HYDROPHOBICITY POTENTIAL APPROACH

      Journal of biomolecular structure & dynamics
    58. VISWANADHAN VN; REDDY MR; BACQUET RJ; ERION MD
      ASSESSMENT OF METHODS USED FOR PREDICTING LIPOPHILICITY - APPLICATIONTO NUCLEOSIDES AND NUCLEOSIDE BASES

      Journal of computational chemistry
    59. BRADLEY MP; CRIPPEN GM
      VORONOI MODELING - THE BINDING OF TRIAZINES AND PYRIMIDINES TO LACTOBACILLUS-CASEI DIHYDROFOLATE-REDUCTASE

      Journal of medicinal chemistry
    60. LEO AJ
      CALCULATING LOG P(OCT) FROM STRUCTURES

      Chemical reviews


ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 31/05/20 alle ore 06:47:51