Volume 15,
Number 1,
January 2001
- Osvaldo Andrade Santos-Filho, Anton J. Hopfinger:
A search for sources of drug resistance by the 4D-QSAR analysis of a set of antimalarial dihydrofolate reductase inhibitors.
1-12
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- Bruno O. Villoutreix, David G. Covell, Anna M. Blom, Anders Wallqvist, Ute Friedrich, Björn Dahlbäck:
Screening the molecular surface of human anticoagulant protein C: A search for interaction sites.
13-27
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- Irini A. Doytchinova:
CoMFA-based comparison of two models of binding site on adenosine A1 receptor.
29-39
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- Keun Woo Lee, James M. Briggs:
Comparative molecular field analysis (CoMFA) study of epothilones - tubulin depolymerization inhibitors: Pharmacophore development using 3D QSAR methods.
41-55
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- Fabrizio Melani, Paola Gratteri, Michele Adamo, Claudia Bonaccini:
FILO (Field Interaction Ligand Optimization): A simplex strategy for searching the optimal ligand interaction field in drug design.
57-66
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- Ana Gallegos Saliner, David Robert, Xavier Gironés, Ramon Carbó-Dorca:
Structure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity.
67-80
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- J. E. J. Mills, I. J. P. de Esch, Tim D. J. Perkins, Philip M. Dean:
Slate: A method for the superposition of flexible ligands.
81-96
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Volume 15,
Number 2,
February 2001
- Didier Rognan, Seema Mukhija, Gerd Folkers, Oliver Zerbe:
NMR-restrained docking of a peptidic inhibitor to the N-terminal domain of the phosphoenolpyruvate: sugar phosphotransferase enzyme I.
103-115
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- Anna Bernardi, Marta Galgano, Laura Belvisi, Giorgio Colombo:
Simulation of carbohydrate-protein interactions: Computer-aided design of a second generation GM1 mimic.
117-128
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- Christopher J. Woods, Michael A. King, Jonathan W. Essex:
The configurational dependence of binding free energies: A Poisson-Boltzmann study of Neuraminidase inhibitors.
129-144
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- Lu Wang, Yong Duan, Pieter F. W. Stouten, George V. De Lucca, Ronald M. Klabe, Peter A. Kollman:
Does a diol cyclic urea inhibitor of HIV-1 protease bind tighter than its corresponding alcohol form? A study by free energy perturbation and continuum electrostatics calculations.
145-156
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- Laurent David, Ray Luo, Michael K. Gilson:
Ligand-receptor docking with the Mining Minima optimizer.
157-171
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- Ross D. King, Ashwin Srinivasan, Luc Dehaspe:
Warmr: a data mining tool for chemical data.
173-181
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- L. A. Poveda, V. R. Ferro, J. M. García de la Vega, R. H. González-Jonte:
A theoretical approach to the influence of the macrocycle conformation on the molecular electronic structure in Mg-porphyrins.
183-193
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Volume 15,
Number 3,
March 2001
- Antti Poso, Jukka Gynther, Risto Juvonen:
A comparative molecular field analysis of cytochrome P450 2A5 and 2A6 inhibitors.
195-202
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- Enrica Filipponi, Gabriele Cruciani, Oriana Tabarrini, Violetta Cecchetti, Arnaldo Fravolini:
QSAR study and VolSurf characterization of anti-HIV quinolone library.
203-217
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- Giuseppe Musumarra, Daniele F. Condorelli, Alessandro S. Costa, Maria Fichera:
A multivariate insight into the in vitro antitumour screen database of the National Cancer Institute: classification of compounds, similarities among cell lines and the influence of molecular targets.
219-234
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- Adriana M. Namba, Salvador León, Gil Valdo José da Silva, Carlos Alemán:
Force-field parametrization and molecular dynamics simulations of p-menthan-3, 9-diols: a family of amphiphilic compounds derived from terpenoids.
235-245
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- Janne E. Tønder, Preben H. Olesen, John Bondo Hansen, Mikael Begtrup, Ingrid Pettersson:
An improved nicotinic pharmacophore and a stereoselective CoMFA-model for nicotinic agonists acting at the central nicotinic acetylcholine receptors labelled by [3H]-N-methylcarbamylcholine.
247-258
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- Margie M. Nair, Graham E. Jackson, Gerd Gäde:
Conformational study of insect adipokinetic hormones using NMR constrained molecular dynamics.
259-270
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- Han van de Waterbeemd, Dennis A. Smith, Barry C. Jones:
Lipophilicity in PK design: methyl, ethyl, futile.
273-286
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Volume 15,
Number 4,
April 2001
- Hülya Yekeler:
Solvent effects on dimeric self-association of 2-pyrrolidinone: An ab initio study.
287-295
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- 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.
297-307
Electronic Edition (link) BibTeX
- Elsa S. Henriques, Welly 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.
309-322
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- Ming-Ju Huang, Jerzy Leszczynski:
An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols.
323-333
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- Raimund Mannhold, Han van de Waterbeemd:
Substructure and whole molecule approaches for calculating log P.
337-354
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- Andreas Klamt, Frank Eckert, Martin Hornig:
COSMO-RS: A novel view to physiological solvation and partition questions.
355-365
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- Ki H. Kim:
Thermodynamic aspects of hydrophobicity and biological QSAR.
367-380
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- Glen Eugene Kellogg, James C. Burnett, Donald J. Abraham:
Very empirical treatment of solvation and entropy: a force field derived from Log Po/w.
381-393
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Volume 15,
Number 5,
May2001
- Wolfgang Sippl, Jean-Marie Contreras, Isabelle Parrot, Yveline M. Rival, Camille G. Wermuth:
Structure-based 3D QSAR and design of novel acetylcholinesterase inhibitors.
395-410
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- 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.
411-428
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- Peng Tao, Luhua Lai:
Protein ligand docking based on empirical method for binding affinity estimation.
429-446
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- Jiang Zhu, Haibo Yu, Hao Fan, Haiyan Liu, Yunyu Shi:
Design of new selective inhibitors of cyclooxygenase-2 by dynamic assembly of molecular building blocks.
447-463
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- 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.
465-475
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- José M. Mas, Patrick Aloy, Marc A. Martí-Renom, Baldomero Oliva, R. de Llorens, Francesc X. Avilés, Enrique Querol:
Classification of protein disulphide-bridge topologies.
477-487
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- Pascal Furet, Thomas Meyer, Peer Mittl, Heinz Fretz:
Identification of cylin-dependent kinase 1 inhibitors of a new chemical type by structure-based design and database searching.
489-495
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Volume 15,
Number 6,
June 2001
- Matthias Rarey, Martin Stahl:
Similarity searching in large combinatorial chemistry spaces.
497-520
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- Xavier de la Cruz, Miquel Calvo:
Use of surface area computations to describe atom-atom interactions.
521-532
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- Robert P. Bywater, David Thomas, Gert Vriend:
A sequence and structural study of transmembrane helices.
533-552
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- Shingo Makino, Takashi Kayahara, Kazumi Tashiro, Mitsuo Takahashi, Takashi Tsuji, Masataka Shoji:
Discovery of a novel serine protease inhibitor utilizing a structure-based and experimental selection of fragments technique.
553-559
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- M. J. Duart, Ramón García-Domenech, G. M. Antón-Fos, Jorge Gálvez:
Optimization of a mathematical topological pattern for the prediction of antihistaminic activity.
561-572
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- Jun Zeng, Herbert R. Treutlein, George B. Rudy:
Predicting sequences and structures of MHC-binding peptides: a computational combinatorial approach.
573-586
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Volume 15,
Number 7,
July 2001
Volume 15,
Number 8,
August 2001
- Daniel J. Price, William L. Jorgensen:
Improved convergence of binding affinities with free energy perturbation: Application to nonpeptide ligands with pp60src SH2 domain.
681-695
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- Yiannis N. Kaznessis, Mark E. Snow, C. John Blankley:
Prediction of blood-brain partitioning using Monte Carlo simulations of molecules in water.
697-708
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- Francisco Torrens:
A new topological index to elucidate apolar hydrocarbons.
709-719
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- Joaquim Mendes, António M. Baptista, Maria Arménia Carrondo, Cláudio M. Soares:
Implicit solvation in the self-consistent mean field theory method: sidechain modelling and prediction of folding free energies of protein mutants.
721-740
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- David J. Livingstone, Martyn G. Ford, Jarmo J. Huuskonen, David W. Salt:
Simultaneous prediction of aqueous solubility and octanol/water partition coefficient based on descriptors derived from molecular structure.
741-752
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- Peter Aadal Nielsen, Tommy Liljefors:
Conformational analysis of kainate in aqueous solution in relation to its binding to AMPA and kainic acid receptors.
753-763
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Volume 15,
Number 9,
September 2001
- Pierre Ducrot, Charles R. Andrianjara, Roger Wrigglesworth:
CoMFA and CoMSIA 3D-quantitative structure-activity relationship model on benzodiazepine derivatives, inhibitors of phosphodiesterase IV.
767-785
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- Osvaldo Andrade Santos-Filho, Rama K. Mishra, Anton J. Hopfinger:
Free energy force field (FEFF) 3D-QSAR analysis of a set of Plasmodium falciparum dihydrofolate reductase inhibitors.
787-810
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- Robert Preissner, Andrean Goede, Kristian Rother, F. Osterkamp, U. Koert, Cornelius Frömmel:
Matching organic libraries with protein-substructures.
811-817
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- Miguel Coll, Juan Frau, Bartolomé Vilanova, Josefa Donoso, Francisco Muñoz:
Electrostatic and structural similarity of classical and non-classical lactam compounds.
819-833
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- Paul Watson II, Peter Willett, Valerie J. Gillet, Marcel L. Verdonk:
Calculating the knowledge-based similarity of functional groups using crystallographic data.
835-857
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- O. Nicolotti, Marialuisa Pellegrini-Calace, Antonio Carrieri, Cosimo Altomare, Nuria B. Centeno, Ferran Sanz, Andrea Carotti:
Neuronal nicotinic receptor agonists: a multi-approach development of the pharmacophore.
859-872
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Volume 15,
Number 10,
October 2001
- Stephen Hanessian, Nicolas Moitessier, Eric Therrien:
A comparative docking study and the design of potentially selective MMP inhibitors.
873-881
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- R. E. Wilcox, J. E. Ragan, Robert S. Pearlman, M. Y.-K. Brusniak, R. M. Eglen, D. W. Bonhaus, T. E. Tenner Jr., J. D. Miller:
High-affinity interactions of ligands at recombinant Guinea pig 5HT7 receptors.
883-909
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- Scott C.-H. Pegg, Jose J. Haresco, Irwin D. Kuntz:
A genetic algorithm for structure-based de novo design.
911-933
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- Ryan Bitetti-Putzer, Diane Joseph-McCarthy, James M. Hogle, Martin Karplus:
Functional group placement in protein binding sites: a comparison of GRID and MCSS.
935-960
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Volume 15,
Number 11,
November 2001
- Mahindra T. Makhija, Vithal M. Kulkarni:
Molecular electrostatic potentials as input for the alignment of HIV-1 integrase inhibitors in 3D QSAR.
961-978
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- Jiang Zhu, Hao Fan, Haiyan Liu, Yunyu Shi:
Structure-based ligand design for flexible proteins: Application of new F-DycoBlock.
979-996
Electronic Edition (link) BibTeX
- Supa Hannongbua, Sirikanok Prasithichokekul, Pornpan Pungpo:
Conformational analysis of nevirapine, a non-nucleoside HIV-1 reverse transcriptase inhibitor, based on quantum mechanical calculations.
997-1004
Electronic Edition (link) BibTeX
- 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.
1005-1023
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- María L. López-Rodríguez, Marta Murcia, Bellinda Benhamú, Mireia Olivella, Mercedes Campillo, Leonardo Pardo:
Computational Model of the Complex between GR113808 and the 5-HT4 Receptor Guided by Site-Directed Mutagenesis and the Crystal Structure of Rhodopsin.
1025-1033
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- 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.
1035-1052
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Volume 15,
Number 12,
December 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.
1053-1063
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- Miklos Feher, Jonathan M. Schmidt:
Identifying potential binding modes and explaining partitioning behavior using flexible alignments and multidimensional scaling.
1065-1083
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- 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.
1085-1104
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- 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.
1105-1117
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- 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.
1119-1136
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- Jonas Boström:
Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools.
1137-1152
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- O. Nicolotti, Marialuisa Pellegrini-Calace, Antonio Carrieri, Cosimo Altomare, Nuria B. Centeno, Ferran Sanz, Andrea Carotti:
Erratum to 'Neuronal nicotinic receptor agonists: a multi-approach development of the pharmacophore' [J. Comput. Aid. Mol. Des., Vol. 15 (2001) 859].
1153
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Copyright © Sun May 17 00:07:04 2009
by Michael Ley (ley@uni-trier.de)
