Volume 16, Number 1, January 2002
- Oleg A. Raevsky, Vladlen S. Skvortsov:
3D hydrogen bond thermodynamics (HYBOT) potentials in molecular modelling.
1-10

- Renxiao Wang, Luhua Lai, Shaomeng Wang:
Further development and validation of empirical scoring functions for structure-based binding affinity prediction.
11-26

- Tingjun Hou, Wei Zhang, Xiaojie Xu:
Molecular docking studies of a group of hydroxamate inhibitors with gelatinase-A by molecular dynamics.
27-41

- Richard M. Jackson:
Q-fit: A probabilistic method for docking molecular fragments by sampling low energy conformational space.
43-57

- John W. Raymond, Peter Willett:
Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases.
59-71

Volume 16, Number 2, February 2002
- Christian Th. Klein, Norbert Kaiblinger, Peter Wolschann:
Internally defined distances in 3D-quantitative structure-activity relationships.
79-93

- Gabriel Vallejos, Marcos Caroli Rezende, Bruce K. Cassels:
Charge-transfer interactions in the inhibition of MAO-A by phenylisopropylamines - a QSAR study.
95-103

- David J. Diller, Kenneth M. Merz Jr.:
Can we separate active from inactive conformations?
105-112

- Oleksandr V. Buzko, Anthony C. Bishop, Kevan M. Shokat:
Modified AutoDock for accurate docking of protein kinase inhibitors.
113-127

- Sally A. Hindle, Matthias Rarey, Christian Buning, Thomas Lengauer:
Flexible docking under pharmacophore type constraints.
129-149

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

- Anne Techau Jørgensen, Per-Ola Norrby, Tommy Liljefors:
Investigation of the metal binding site in methionine aminopeptidase by density functional theory.
167-179

- Mahindra T. Makhija, Vithal M. Kulkarni:
3D-QSAR and molecular modeling of HIV-1 integrase inhibitors.
181-200

- 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

- 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

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

- 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

- Ricardo L. Mancera:
De novo ligand design with explicit water molecules: an application to bacterial neuraminidase.
479-499

- F. De Rienzo, G. H. Grant, M. C. Menziani:
Theoretical descriptors for the quantitative rationalisation of plastocyanin mutant functional propertiess.
501-509

- 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

- John W. Raymond, Peter Willett:
Maximum common subgraph isomorphism algorithms for the matching of chemical structures.
521-533

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

- S. Sardana, A. K. Madan:
Predicting anticonvulsant activity of benzamides/benzylamines: computational approach using topological descriptors.
545-550

- 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

- 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

- 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

- Hyunmyung Kim, Karpjoo Jeong, Sangsan Lee, Seunho Jung:
Molecular dynamics simulation of cyclosophoroheptadecaose (Cys-A).
601-610

- Brian W. Clare:
QSAR of benzene derivatives: comparison of classical descriptors, quantum theoretic parameters and flip regression, exemplified by phenylalkylamine hallucinogens.
611-633

- 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

- Yogendra Patel, Valerie J. Gillet, Gianpaolo Bravi, Andrew R. Leach:
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP.
653-681

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

- Lennart Eriksson, Erik Johansson, Fredrik Lindgren, Michael Sjöström, Svante Wold:
Megavariate analysis of hierarchical QSAR data.
711-726

- 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

- Christopher W. Murray, Marcel L. Verdonk:
The consequences of translational and rotational entropy lost by small molecules on binding to proteins.
741-753

- P.-L. Chau, P. W. A. Howe:
Analysis methods for identifying coordinated movements during ligand unbinding.
755-765

Volume 16, Number 11, November 2002
- Ferran Sanz, Federico Gago:
Current perspective of information technologies in drug discovery.
767-768

- Antonio Carrieri, Andrea Carotti, M. Letizia Barreca, Cosimo Altomare:
Binding models of reversible inhibitors to type-B monoamine oxidase.
769-778

- 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

- Christian Th. Klein, Dominik Kaiser, Stephan Kopp, Peter Chiba, Gerhard F. Ecker:
Similarity based SAR (SIBAR) as tool for early ADME profiling.
785-793

- Kirstin Jöhren, Hans-Dieter Höltje:
A model of the human M2 muscarinic acetylcholine receptor.
795-801

- 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

- 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

- Vladimir Poroikov, Dmitrii Filimonov:
How to acquire new biological activities in old compounds by computer prediction.
819-824

- Wolfgang Sippl:
Development of biologically active compounds by combining 3D QSAR and structure-based design methods.
825-830

- 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

- Ernest L. Mehler, X. Periole, S. A. Hassan, Harel Weinstein:
Key issues in the computational simulation of GPCR function: representation of loop domains.
841-853

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

- Michael J. Hartshorn:
AstexViewerTM: a visualisation aid for structure-based drug design.
871-881

- 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

- Alexander Weber, Andreas Teckentrup, Hans Briem:
Flexsim-R: A virtual affinity fingerprint descriptor to calculate similarities of functional groups.
903-916

- Mariano Grasselli, Osvaldo Cascone, F. Birger Anspach, José María 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

- Gabriela Iurcu Mustata, James M. Briggs:
A structure-based design approach for the identification of novel inhibitors: application to an alanine racemase.
935-953

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