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Publication search results
found 55 matches
- 2000
- Patrick Aloy, José M. Mas, Marc A. Martí-Renom, Enrique Querol, Francesc X. Avilés, Baldomero Oliva:
Refinement of modelled structures by knowledge-based energy profiles and secondary structure prediction: Application to the human procarboxypeptidase A2. J. Comput. Aided Mol. Des. 14(1): 83-92 (2000) - Jonas Boström, Klaus Gundertofte, Tommy Liljefors:
A pharmacophore model for dopamine D4 receptor antagonists. J. Comput. Aided Mol. Des. 14(8): 769-786 (2000) - G. Patrick Brady Jr., Pieter F. W. Stouten:
Fast prediction and visualization of protein binding pockets with PASS. J. Comput. Aided Mol. Des. 14(4): 383-401 (2000) - Amedeo Caflisch, Hans J. Schramm, Martin Karplus:
Design of dimerization inhibitors of HIV-1 aspartic proteinase: A computer-based combinatorial approach. J. Comput. Aided Mol. Des. 14(2): 161-179 (2000) - Louis Carlacci:
Conformational analysis of a farnesyltransferase peptide inhibitor, CVIM. J. Comput. Aided Mol. Des. 14(4): 369-382 (2000) - Nunzia Cinone, Hans-Dieter Höltje, Angelo Carotti:
Development of a unique 3D interaction model of endogenous and synthetic peripheral benzodiazepine receptor ligands. J. Comput. Aided Mol. Des. 14(8): 753-768 (2000) - David A. Cosgrove, Denis M. Bayada, A. Peter Johnson:
A novel method of aligning molecules by local surface shape similarity. J. Comput. Aided Mol. Des. 14(6): 573-591 (2000) - Xavier Daura, Eric E. J. Haaksma, Wilfred F. van Gunsteren:
Factor Xa: Simulation studies with an eye to inhibitor design. J. Comput. Aided Mol. Des. 14(6): 507-529 (2000) - Dominique Douguet, Etienne Thoreau, Gérard Grassy:
A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm. J. Comput. Aided Mol. Des. 14(5): 449-466 (2000) - Carl D. Elkin, Harmon J. Zuccola, James M. Hogle, Diane Joseph-McCarthy:
Computational design of d-peptide inhibitors of hepatitis delta antigen dimerization. J. Comput. Aided Mol. Des. 14(8): 705-718 (2000) - Anton V. Filikov, Venkatraman Mohan, Timothy A. Vickers, Richard H. Griffey, P. Dan Cook, Ruben Abagyan, Thomas L. James:
Identification of ligands for RNA targets via structure-based virtual screening: HIV-1 TAR. J. Comput. Aided Mol. Des. 14(6): 593-610 (2000) - Enrica Filipponi, Violetta Cecchetti, Oriana Tabarrini, Daniela Bonelli, Arnaldo Fravolini:
Chemometric rationalization of the structural and physicochemical basis for selective cyclooxygenase-2 inhibition: Toward more specific ligands. J. Comput. Aided Mol. Des. 14(3): 277-291 (2000) - Thomas Fox, Eric E. J. Haaksma:
Computer based screening of compound databases: 1. Preselection of benzamidine-based thrombin inhibitors. J. Comput. Aided Mol. Des. 14(5): 411-425 (2000) - Mark Froimowitz, Kuo-Ming Wu, Jason Rodrigo, Clifford George:
Conformational preferences of the potent dopamine reuptake blocker BTCP and its analogs and their incorporation into a pharmacophore model. J. Comput. Aided Mol. Des. 14(2): 135-146 (2000) - Pascal Furet, Juerg Zimmermann, Hans-Georg Capraro, Thomas Meyer, Patricia Imbach:
Structure-based design of potent CDK1 inhibitors derived from olomoucine. J. Comput. Aided Mol. Des. 14(5): 403-409 (2000) - Jorge Gálvez, Ramón García-Domenech, Carolina de Gregorio-Alapont:
Indices of differences of path lengths: Novel topological descriptors derived from electronic interferences in graphs. J. Comput. Aided Mol. Des. 14(7): 679-687 (2000) - Emanuela Gancia, Gianpaolo Bravi, Paolo Mascagni, Andrea Zaliani:
Global 3D-QSAR methods: MS-WHIM and autocorrelation. J. Comput. Aided Mol. Des. 14(3): 293-306 (2000) - Raquel García-Nieto, Carlos Pérez, Federico Gago:
Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2). J. Comput. Aided Mol. Des. 14(2): 147-160 (2000) - Xavier Gironés, Lluís Amat, David Robert, Ramon Carbó-Dorca:
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies. J. Comput. Aided Mol. Des. 14(5): 477-485 (2000) - Keigo Gohda, Ichiro Mori, Daisaku Ohta, Takeshi Kikuchi:
A CoMFA analysis with conformational propensity: An attempt to analyze the SAR of a set of molecules with different conformational flexibility using a 3D-QSAR method. J. Comput. Aided Mol. Des. 14(3): 265-275 (2000) - Vijay M. Gokhale, Vithal M. Kulkarni:
Selectivity analysis of 5-(arylthio)-2, 4-diaminoquinazolines as inhibitors of Candida albicans dihydrofolate reductase by molecular dynamics simulations. J. Comput. Aided Mol. Des. 14(5): 495-506 (2000) - J. Grembecka, W. Andrzej Sokalski, P. Kafarski:
Computer-aided design and activity prediction of leucine aminopeptidase inhibitors. J. Comput. Aided Mol. Des. 14(6): 531-544 (2000) - Salvatore Guccione, Arthur M. Doweyko, Hongming Chen, Gloria Uccello Barretta, Federica Balzano:
3D-QSAR using 'Multiconformer' alignment: The use of HASL in the analysis of 5-HT1A thienopyrimidinone ligands. J. Comput. Aided Mol. Des. 14(7): 647-657 (2000) - Sookhee Ha, Romana Andreani, Arthur Robbins, Ingo Muegge:
Evaluation of docking/scoring approaches: A comparative study based on MMP3 inhibitors. J. Comput. Aided Mol. Des. 14(5): 435-448 (2000) - Sandra Handschuh, Bernd Goldfuss, Jiangang Chen, Johann Gasteiger, Kendall N. Houk:
Steroid binding by antibodies and artificial receptors: Exploration of theoretical methods to determine the origins of binding affinities and specificities. J. Comput. Aided Mol. Des. 14(7): 611-629 (2000) - Begoña Hernández, F. Javier Luque, Modesto Orozco:
Mixed QM/MM molecular electrostatic potentials. J. Comput. Aided Mol. Des. 14(4): 329-339 (2000) - Paul A. M. van Hooft, Hans-Dieter Höltje:
Construction of a full three-dimensional model of the transpeptidase domain of Streptococcus pneumoniae PBP2x starting from its C-alpha-atom coordinates. J. Comput. Aided Mol. Des. 14(8): 719-730 (2000) - Robert Jäger, K. Friedemann Schmidt, Bernd Schilling, Jürgen Brickmann:
Localization and quantification of hydrophobicity: The molecular free energy density (MolFESD) concept and its application to sweetness recognition. J. Comput. Aided Mol. Des. 14(7): 631-646 (2000) - Ajay N. Jain:
Morphological similarity: A 3D molecular similarity method correlated with protein-ligand recognition. J. Comput. Aided Mol. Des. 14(2): 199-213 (2000) - Mehran Jalaie, Jon A. Erickson:
Homology model directed alignment selection for comparative molecular field analysis: Application to photosystem II inhibitors. J. Comput. Aided Mol. Des. 14(2): 181-197 (2000)
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