Volume 16,
Number 1,
January 2002
Volume 16,
Number 2,
February 2002
- Christian Th. Klein, Norbert Kaiblinger, Peter Wolschann:
Internally defined distances in 3D-quantitative structure-activity relationships.
79-93
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- Gabriel Vallejos, Marcos Caroli Rezende, Bruce K. Cassels:
Charge-transfer interactions in the inhibition of MAO-A by phenylisopropylamines - a QSAR study.
95-103
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- David J. Diller, Kenneth M. Merz Jr.:
Can we separate active from inactive conformations?
105-112
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- Oleksandr V. Buzko, Anthony C. Bishop, Kevan M. Shokat:
Modified AutoDock for accurate docking of protein kinase inhibitors.
113-127
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- Sally A. Hindle, Matthias Rarey, Christian Buning, Thomas Lengauer:
Flexible docking under pharmacophore type constraints.
129-149
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Volume 16,
Number 3,
March 2002
- Richard D. Taylor, Philip J. Jewsbury, Jonathan W. Essex:
A review of protein-small molecule docking methods.
151-166
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- Anne Techau Jørgensen, Per-Ola Norrby, Tommy Liljefors:
Investigation of the metal binding site in methionine aminopeptidase by density functional theory.
167-179
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- Mahindra T. Makhija, Vithal M. Kulkarni:
3D-QSAR and molecular modeling of HIV-1 integrase inhibitors.
181-200
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- Juswinder Singh, Herman van Vlijmen, Wen-Cherng Lee, Yusheng Liao, Ko-Chung Lin, Humayun Ateeq, Julio Cuervo, Craig Zimmerman, Charles Hammond, Michael Karpusas, Rex Palmer, Tapan Chattopadhyay, Steven P. Adams:
3D QSAR (COMFA) of a series of potent and highly selective VLA-4 antagonists.
201-211
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- Massimiliano Aschi, Danilo Roccatano, Alfredo Di Nola, Carlo Gallina, Enrico Gavuzzo, Giorgio Pochetti, Michael Pieper, Harald Tschesche, Fernando Mazza:
Computational study of the catalytic domain of human neutrophil collagenase. Specific role of the S3 and S'3 subsites in the interaction with a phosphonate inhibitor.
213-225
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Volume 16,
Number 4,
April 2002
Volume 16,
Number 5-6,
May - June 2002
Volume 16,
Number 7,
July 2002
- Lovisa Afzelius, Collen M. Masimirembwa, Anders Karlén, Tommy B. Andersson, Ismael Zamora:
Discriminant and quantitative PLS analysis of competitive CYP2C9 inhibitors versus non-inhibitors using alignment independent GRIND descriptors.
443-458
Electronic Edition (link) BibTeX
- Martin Stahl, Nikolay P. Todorov, Timothy James, Harald Mauser, Hans-Joachim Böhm, Philip M. Dean:
A validation study on the practical use of automated de novo design.
459-478
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- Ricardo L. Mancera:
De novo ligand design with explicit water molecules: an application to bacterial neuraminidase.
479-499
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- F. De Rienzo, G. H. Grant, M. C. Menziani:
Theoretical descriptors for the quantitative rationalisation of plastocyanin mutant functional propertiess.
501-509
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- James J. Chambers, David E. Nichols:
A homology-based model of the human 5-HT2A receptor derived from an in silico activated G-protein coupled receptor.
511-520
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- John W. Raymond, Peter Willett:
Maximum common subgraph isomorphism algorithms for the matching of chemical structures.
521-533
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Volume 16,
Number 8-9,
August - September 2002
- Irini A. Doytchinova, Darren R. Flower:
A Comparative Molecular Similarity Index Analysis (CoMSIA) study identifies an HLA-A2 binding supermotif.
535-544
Electronic Edition (link) BibTeX
- S. Sardana, A. K. Madan:
Predicting anticonvulsant activity of benzamides/benzylamines: computational approach using topological descriptors.
545-550
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- Stefan Kamphausen, Nils Höltge, Frank Wirsching, Corinna Morys-Wortmann, Daniel Riester, Ruediger Goetz, Marcel Thürk, Andreas Schwienhorst:
Genetic algorithm for the design of molecules with desired properties.
551-567
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- Albert Salichs, M. López, V. Segarra, Modesto Orozco, F. Javier Luque:
Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study.
569-583
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- Andrea J. H. Reaka, Chris M. W. Ho, Garland R. Marshall:
Metal complexes of chiral pentaazacrowns as conformational templates for beta-turn recognition.
585-600
Electronic Edition (link) BibTeX
- Hyunmyung Kim, Karpjoo Jeong, Sangsan Lee, Seunho Jung:
Molecular dynamics simulation of cyclosophoroheptadecaose (Cys-A).
601-610
Electronic Edition (link) BibTeX
- Brian W. Clare:
QSAR of benzene derivatives: comparison of classical descriptors, quantum theoretic parameters and flip regression, exemplified by phenylalkylamine hallucinogens.
611-633
Electronic Edition (link) BibTeX
- Laurent David, Patricia Amara, Martin J. Field, François Major:
Parametrization of a force field for metals complexed to biomacromolecules: applications to Fe(II), Cu(II) and Pb(II).
635-651
Electronic Edition (link) BibTeX
- Yogendra Patel, Valerie J. Gillet, Gianpaolo Bravi, Andrew R. Leach:
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP.
653-681
Electronic Edition (link) BibTeX
Volume 16,
Number 10,
October 2002
- R. Pouplana, Juan J. Lozano, C. Pérez, J. Ruiz:
Structure-based QSAR study on differential inhibition of human prostaglandin endoperoxide H synthase-2 (COX-2) by nonsteroidal anti-inflammatory drugs.
683-709
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- Lennart Eriksson, Erik Johansson, Fredrik Lindgren, Michael Sjöström, Svante Wold:
Megavariate analysis of hierarchical QSAR data.
711-726
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- Richard D. Beger, Dan A. Buzatu, Jon G. Wilkes:
Combining NMR spectral and structural data to form models of polychlorinated dibenzodioxins, dibenzofurans, and biphenyls binding to the AhR.
727-740
Electronic Edition (link) BibTeX
- Christopher W. Murray, Marcel L. Verdonk:
The consequences of translational and rotational entropy lost by small molecules on binding to proteins.
741-753
Electronic Edition (link) BibTeX
- P.-L. Chau, P. W. A. Howe:
Analysis methods for identifying coordinated movements during ligand unbinding.
755-765
Electronic Edition (link) BibTeX
Volume 16,
Number 11,
November 2002
- Ferran Sanz, Federico Gago:
Current perspective of information technologies in drug discovery.
767-768
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- Antonio Carrieri, Andrea Carotti, M. Letizia Barreca, Cosimo Altomare:
Binding models of reversible inhibitors to type-B monoamine oxidase.
769-778
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- Gabriele Costantino, Antonio Macchiarulo, Maxim Belenikin, Roberto Pellicciari:
Molecular dynamics simulation of the ligand binding domain of mGluR1 in response to agonist and antagonist binding.
779-784
Electronic Edition (link) BibTeX
- Christian Th. Klein, Dominik Kaiser, Stephan Kopp, Peter Chiba, Gerhard F. Ecker:
Similarity based SAR (SIBAR) as tool for early ADME profiling.
785-793
Electronic Edition (link) BibTeX
- Kirstin Jöhren, Hans-Dieter Höltje:
A model of the human M2 muscarinic acetylcholine receptor.
795-801
Electronic Edition (link) BibTeX
- Stanley A. Lang, Andrey V. Kozyukov, Konstantin V. Balakin, Andrey V. Skorenko, Andrey A. Ivashchenko, Nikolay P. Savchuk:
Classification scheme for the design of serine protease targeted compound libraries.
803-807
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- Manuel Pastor, Paolo Benedetti, Angelo Carotti, Antonio Carrieri, Carlos Díaz, Cristina Herráiz, Hans-Dieter Höltje, M. Isabel Loza, Tudor I. Oprea, Fernando Padín, Francesc Pubill, Ferran Sanz, Friederike Stoll:
Distant collaboration in drug discovery: The LINK3D project.
809-818
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- Vladimir Poroikov, Dmitrii Filimonov:
How to acquire new biological activities in old compounds by computer prediction.
819-824
Electronic Edition (link) BibTeX
- Wolfgang Sippl:
Development of biologically active compounds by combining 3D QSAR and structure-based design methods.
825-830
Electronic Edition (link) BibTeX
- Kristin Tøndel, Endre Anderssen, Finn Drabløs:
Protein Alpha Shape Similarity Analysis (PASSA): A new method for mapping protein binding sites. Application in the design of a selective inhibitor of Tyrosine kinase 2.
831-840
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- E. L. Mehler, X. Periole, S. A. Hassan, H. Weinstein:
Key issues in the computational simulation of GPCR function: representation of loop domains.
841-853
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Volume 16,
Number 12,
December 2002
- Louise Birch, Christopher W. Murray, Michael J. Hartshorn, Ian J. Tickle, Marcel L. Verdonk:
Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase.
855-869
Electronic Edition (link) BibTeX
- Michael J. Hartshorn:
AstexViewerTM: a visualisation aid for structure-based drug design.
871-881
Electronic Edition (link) BibTeX
- Maria I. Zavodszky, Paul C. Sanschagrin, Rajesh S. Korde, Leslie A. Kuhn:
Distilling the essential features of a protein surface for improving protein-ligand docking, scoring, and virtual screening.
883-902
Electronic Edition (link) BibTeX
- Alexander Weber, Andreas Teckentrup, Hans Briem:
Flexsim-R: A virtual affinity fingerprint descriptor to calculate similarities of functional groups.
903-916
Electronic Edition (link) BibTeX
- Mariano Grasselli, Osvaldo Cascone, F. Birger Anspach, Jose M. Delfino:
On the molecular interaction between lactoferrin and the dye Red HE-3B. A novel approach for docking a charged and highly flexible molecule to protein surfaces.
917-934
Electronic Edition (link) BibTeX
- Gabriela Iurcu Mustata, James M. Briggs:
A structure-based design approach for the identification of novel inhibitors: application to an alanine racemase.
935-953
Electronic Edition (link) BibTeX
Copyright © Sun May 17 00:07:04 2009
by Michael Ley (ley@uni-trier.de)
