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Publication search results
found 76 matches
- 2001
- Jonathan B. Baell, Stewart A. Forsyth, Robert W. Gable, Raymond S. Norton, Roger J. Mulder:
Design and synthesis of type-III mimetics of omega-conotoxin GVIA. J. Comput. Aided Mol. Des. 15(12): 1119-1136 (2001) - Richard D. Beger, Jon G. Wilkes:
Developing 13C NMR quantitative spectrometric data-activity relationship (QSDAR) models of steroid binding to the corticosteroid binding globulin. J. Comput. Aided Mol. Des. 15(7): 659-669 (2001) - Anna Bernardi, Marta Galgano, Laura Belvisi, Giorgio Colombo:
Simulation of carbohydrate-protein interactions: Computer-aided design of a second generation GM1 mimic. J. Comput. Aided Mol. Des. 15(2): 117-128 (2001) - Massimo Bertelli, Eman El-Bastawissy, Michael H. Knaggs, Michael P. Barrett, Stefania Hanau, Ian H. Gilbert:
Selective inhibition of 6-phosphogluconate dehydrogenase from Trypanosoma brucei. J. Comput. Aided Mol. Des. 15(5): 465-475 (2001) - Ryan Bitetti-Putzer, Diane Joseph-McCarthy, James M. Hogle, Martin Karplus:
Functional group placement in protein binding sites: a comparison of GRID and MCSS. J. Comput. Aided Mol. Des. 15(10): 935-960 (2001) - Jonas Boström:
Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools. J. Comput. Aided Mol. Des. 15(12): 1137-1152 (2001) - Agnieszka Bronowska, Zdzislaw Chilmonczyk, Andrzej Les, Øyvind Edvardsen, Roy Østensen, Ingebrigt Sylte:
Molecular dynamics of 5-HT1A and 5-HT2A serotonin receptors with methylated buspirone analogues. J. Comput. Aided Mol. Des. 15(11): 1005-1023 (2001) - Robert P. Bywater, David Thomas, Gert Vriend:
A sequence and structural study of transmembrane helices. J. Comput. Aided Mol. Des. 15(6): 533-552 (2001) - Miguel Coll, Juan Frau, Bartolomé Vilanova, Josefa Donoso, Francisco Muñoz:
Electrostatic and structural similarity of classical and non-classical lactam compounds. J. Comput. Aided Mol. Des. 15(9): 819-833 (2001) - Xavier de la Cruz, Miquel Calvo:
Use of surface area computations to describe atom-atom interactions. J. Comput. Aided Mol. Des. 15(6): 521-532 (2001) - Laurent David, Ray Luo, Michael K. Gilson:
Ligand-receptor docking with the Mining Minima optimizer. J. Comput. Aided Mol. Des. 15(2): 157-171 (2001) - Irini A. Doytchinova:
CoMFA-based comparison of two models of binding site on adenosine A1 receptor. J. Comput. Aided Mol. Des. 15(1): 29-39 (2001) - M. J. Duart, Ramón García-Domenech, G. M. Antón-Fos, Jorge Gálvez:
Optimization of a mathematical topological pattern for the prediction of antihistaminic activity. J. Comput. Aided Mol. Des. 15(6): 561-572 (2001) - Pierre Ducrot, Charles R. Andrianjara, Roger Wrigglesworth:
CoMFA and CoMSIA 3D-quantitative structure-activity relationship model on benzodiazepine derivatives, inhibitors of phosphodiesterase IV. J. Comput. Aided Mol. Des. 15(9): 767-785 (2001) - Todd J. A. Ewing, Shingo Makino, A. Geoffrey Skillman, Irwin D. Kuntz:
DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases. J. Comput. Aided Mol. Des. 15(5): 411-428 (2001) - Miklos Feher, Jonathan M. Schmidt:
Identifying potential binding modes and explaining partitioning behavior using flexible alignments and multidimensional scaling. J. Comput. Aided Mol. Des. 15(12): 1065-1083 (2001) - Enrica Filipponi, Gabriele Cruciani, Oriana Tabarrini, Violetta Cecchetti, Arnaldo Fravolini:
QSAR study and VolSurf characterization of anti-HIV quinolone library. J. Comput. Aided Mol. Des. 15(3): 203-217 (2001) - Marta Filizola, Hugo O. Villar, Gilda H. Loew:
Differentiation of delta, µ, and kappa opioid receptor agonists based on pharmacophore development and computed physicochemical properties. J. Comput. Aided Mol. Des. 15(4): 297-307 (2001) - Pascal Furet, Thomas Meyer, Peer R. E. Mittl, Heinz Fretz:
Identification of cylin-dependent kinase 1 inhibitors of a new chemical type by structure-based design and database searching. J. Comput. Aided Mol. Des. 15(5): 489-495 (2001) - Ana Gallegos Saliner, David Robert, Xavier Gironés, Ramon Carbó-Dorca:
Structure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity. J. Comput. Aided Mol. Des. 15(1): 67-80 (2001) - Artur Gieldon, Rajmund Kazmierkiewicz, Rafal Slusarz, Jerzy Ciarkowski:
Molecular modeling of interactions of the non-peptide antagonist YM087 with the human vasopressin V1a, V2 receptors and with oxytocin receptors. J. Comput. Aided Mol. Des. 15(12): 1085-1104 (2001) - Xavier Gironés, Ana Gallegos Saliner, Ramon Carbó-Dorca:
Antimalarial activity of synthetic 1, 2, 4-trioxanes and cyclic peroxy ketals, a quantum similarity study. J. Comput. Aided Mol. Des. 15(12): 1053-1063 (2001) - Sunil Gupta, Manjit Singh, A. K. Madan:
Predicting anti-HIV activity: computational approach using a novel topological descriptor. J. Comput. Aided Mol. Des. 15(7): 671-678 (2001) - Stephen Hanessian, Nicolas Moitessier, Eric Therrien:
A comparative docking study and the design of potentially selective MMP inhibitors. J. Comput. Aided Mol. Des. 15(10): 873-881 (2001) - Supa Hannongbua, Sirikanok Prasithichokekul, Pornpan Pungpo:
Conformational analysis of nevirapine, a non-nucleoside HIV-1 reverse transcriptase inhibitor, based on quantum mechanical calculations. J. Comput. Aided Mol. Des. 15(11): 997-1004 (2001) - Martha S. Head, M. Dominic Ryan, Dennis Lee, Yanhong Feng, Cheryl A. Janson, Nestor O. Concha, Paul M. Keller, Walter E. deWolf Jr.:
Structure-based combinatorial library design: Discovery of non-peptidic inhibitors of caspases 3 and 8. J. Comput. Aided Mol. Des. 15(12): 1105-1117 (2001) - Elsa S. Henriques, Wely B. Floriano, Nathalie Reuter, André Melo, David Brown, José A. N. F. Gomes, Bernard Maigret, Marco A. C. Nascimento, Maria João Ramos:
The search for a new model structure of beta-Factor XIIa. J. Comput. Aided Mol. Des. 15(4): 309-322 (2001) - Elizabeth E. Howell, Ushma Shukla, Stephanie N. Hicks, R. Derike Smiley, Leslie A. Kuhn, Maria I. Zavodszky:
One site fits both: A model for the ternary complex of folate + NADPH in R67 dihydrofolate reductase, a D2 symmetric enzyme. J. Comput. Aided Mol. Des. 15(11): 1035-1052 (2001) - Ming-Ju Huang, Jerzy Leszczynski:
An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols. J. Comput. Aided Mol. Des. 15(4): 323-333 (2001) - Yiannis N. Kaznessis, Mark E. Snow, C. John Blankley:
Prediction of blood-brain partitioning using Monte Carlo simulations of molecules in water. J. Comput. Aided Mol. Des. 15(8): 697-708 (2001)
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