Volume 17,
Number 1,
January 2003
- Joachim A. Paier, Thomas Stockner, Andreas Steinreiber, Kurt Faber, Walter M. F. Fabian:
Enantioselectivity of epoxide hydrolase catalysed oxirane ring opening: a 3D QSAR Study.
1-11
Electronic Edition (link) BibTeX
- Andreas Krämer, Hans W. Horn, Julia E. Rice:
Fast 3D molecular superposition and similarity search in databases of flexible molecules.
13-38
Electronic Edition (link) BibTeX
- Fabrizio Giordanetto, Paola Fossa, Giulia Menozzi, Silvia Schenone, Francesco Bondavalli, Angelo Ranise, Luisa Mosti:
Exploring the molecular basis of selectivity in A1 adenosine receptors agonists: a case study.
39-51
Electronic Edition (link) BibTeX
- Fabrizio Giordanetto, Paola Fossa, Giulia Menozzi, Luisa Mosti:
In silico rationalization of the structural and physicochemical requirements for photobiological activity in angelicine derivatives and their heteroanalogues.
53-64
Electronic Edition (link) BibTeX
- Philippa R. N. Wolohan, Robert D. Clark:
Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA.
65-76
Electronic Edition (link) BibTeX
Volume 17,
Number 2-4,
February 2003
- Terry R. Stouch, James R. Kenyon, Stephen R. Johnson, Xue-Qing Chen, Arthur M. Doweyko, Yi Li:
In silico ADME/Tox: why models fail.
83-92 BibTeX
- Philip J. Hajduk, Renaldo Mendoza, Andrew M. Petros, Jeffrey R. Huth, Mark G. Bures, Stephen W. Fesik, Yvonne C. Martin:
Ligand binding to domain-3 of human serum albumin: a chemometric analysis.
93-102 BibTeX
- L. Mark Hall, Lowell H. Hall, Lemont B. Kier:
QSAR modeling of beta-lactam binding to human serum proteins.
103-118 BibTeX
- John C. Dearden:
In silico prediction of drug toxicity.
119-127 BibTeX
- Paul J. Lewi, Marc R. de Jonge, Frederik F. D. Daeyaert, Lucien M. H. Koymans, H. Maarten Vinkers, Jan Heeres, Paul A. J. Janssen, Eddy Arnold, Kalyan Das, Art D. Clark Jr., Stephen H. Hughes, Paul L. Boyer, Marie-Pierre de Béthune, Rudi Pauwels, Koen Andries, Mike Kukla, Donald Ludovici, Bart De Corte, Robert Kavash, Chih Ho:
On the detection of multiple-binding modes of ligands to proteins, from biological, structural, and modeling data.
129-134 BibTeX
- Robert E. Hormann, Laurence Dinan, Pensri Whiting:
Superimposition evaluation of ecdysteroid agonist chemotypes through multidimensional QSAR.
135-153 BibTeX
- Su J. Patankar, Peter C. Jurs:
Classification of HIV protease inhibitors on the basis of their antiviral potency using radial basis function neural networks.
155-171 BibTeX
- Tamas Kortvelyesi, Michael Silberstein, Sheldon Dennis, Sandor Vajda:
Improved mapping of protein binding sites.
173-186 BibTeX
- Alka Kurup:
C-QSAR: a database of 18, 000 QSARs and associated biological and physical data.
187-196 BibTeX
- Alka Kurup:
The nature of topological parameters. I. Are topological parameters `fundamental properties'?
197-209 BibTeX
- Marvin Charton, Barbara Charton:
The nature of topological parameters. II. The composition of topological parameters.
211-221 BibTeX
- Andrew J. Holder, David M. Yourtee, Derek A. White, Alan G. Glaros, Robert Smith:
Chain melting temperature estimation for phosphatidyl cholines by quantum mechanically derived quantitative structure property relationships.
223-230 BibTeX
- Curt M. Breneman, C. Matthew Sundling, Nagamani Sukumar, Lingling Shen, William P. Katt, Mark J. Embrechts:
New developments in PEST shape/property hybrid descriptors.
231-240 BibTeX
- Alexander Golbraikh, Min Shen, Zhiyan Xiao, Yun-De Xiao, Kuo-Hsiung Lee, Alexander Tropsha:
Rational selection of training and test sets for the development of validated QSAR models.
241-253 BibTeX
- Walter Cedeño, Dimitris K. Agrafiotis:
Using particle swarms for the development of QSAR models based on K-nearest neighbor and kernel regression.
255-263 BibTeX
- Robert D. Clark:
Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statistics.
265-275 BibTeX
Volume 17,
Number 5-6,
May-June 2003
- Irwin Rose de Alencar Menezes, Julio Cesar Dias Lopes, Carlos Alberto Montanari, Glaucius Oliva, Fernando Pavão, Marcelo Santos Castilho, Paulo C. Vieira, Mônica Tallarico Pupo:
3D QSAR studies on binding affinities of coumarin natural products for glycosomal GAPDH of Trypanosoma cruzi.
277-290 BibTeX
- Gilles Klopman, Hao Zhu, Gerhard F. Ecker, Peter Chiba:
MCASE study of the multidrug resistance reversal activity of propafenone analogs.
291-297 BibTeX
- Jan Kmunícek, Michal Bohác, Santos Luengo, Federico Gago, Rebecca C. Wade, Jirí Damborský:
Comparative binding energy analysis of haloalkane dehalogenase substrates: Modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations.
299-311 BibTeX
- Peter Wolohan, David E. Reichert:
CoMFA and docking study of novel estrogen receptor subtype selective ligands.
313-328 BibTeX
- Shun-ichi Kawahara, Tadafumi Uchimaru, Kazunari Taira:
2-Pyridone and 3-oxo-1, 2, 6-thiadiazine-1, 1-dioxide derivatives: a new class of hydrogen bond equivalents of uracil.
329-334 BibTeX
- Paolo Mazzatorta, Marjan Vracko, Emilio Benfenati:
ANVAS: Artificial Neural Variables Adaptation System for descriptor selection.
335-346 BibTeX
- Nikolaus Stiefl, Gerhard Bringmann, Christian Rummey, Knut Baumann:
Evaluation of extended parameter sets for the 3D-QSAR technique MaP: Implications for interpretability and model quality exemplified by antimalarially active naphthylisoquinoline alkaloids.
347-365 BibTeX
- Aina Westrheim Ravna, Ingebrigt Sylte, Svein G. Dahl:
Molecular model of the neural dopamine transporter.
367-382 BibTeX
- Anne Techau Jørgensen, Morten Dahl Sørensen, Fredrik Björkling, Tommy Liljefors:
Binding of Alpha-hydroxy-beta-amino acid inhibitors to methionine aminopeptidase. The performance of two types of scoring functions.
383-397 BibTeX
- Hugo Kubinyi:
Book Review: Andrew R. Leach and Valerie J. Gillet. An Introduction to Chemoinformatics.
399-399 BibTeX
Volume 17,
Number 7,
July 2003
- Matthew D. Kelly, Ricardo L. Mancera:
A new method for estimating the importance of hydrogen-bonding groups in the binding site of a protein.
401-414 BibTeX
- Michael C. Hutter:
Prediction of blood-brain barrier permeation using quantum chemically derived information.
415-443 BibTeX
- Ville-Veikko Rantanen, Mats Gyllenberg, Timo Koski, Mark S. Johnson:
A Bayesian molecular interaction library.
435-461 BibTeX
- Pedro Alexandrino Fernandes, Alexandra T. P. Carvalho, A. T. Marques, A. L. F. Pereira, A. P. S. Madeira, A. S. P. Ribeiro, A. F. R. Carvalho, E. T. A. Ricardo, F. J. V. Pinto, H. A. Santos, H. D. G. Mangericão, H. M. Martins, H. D. B. Pinto, Hugo R. R. Santos, Irina S. Moreira, M. J. V. Azeredo, R. P. S. Abreu, R. M. S. Oliveira, S. F. M. Sousa, R. J. A. M. Silva, Z. S. Mourão, Maria João Ramos:
New designs for MRI contrast agents.
463-473 BibTeX
Volume 17,
Number 8,
August 2003
- Haregewein Assefa, Shantaram Kamath, John K. Buolamwini:
3D-QSAR and docking studies on 4-anilinoquinazoline and 4-anilinoquinoline epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors.
475-493 BibTeX
- Jing Wang, Shek Ling Chan, Kal Ramnarayan:
Structure-based prediction of free energy changes of binding of PTP1B inhibitors.
495-513 BibTeX
- María L. López-Rodríguez, Bellinda Benhamú, Marta Murcia, Elsa Álvaro, Mercedes Campillo, Leonardo Pardo:
Benzimidazole derivatives. 4. The recognition of the voluminous substituent attached to the basic amino group of 5-HT4 receptor antagonists.
515-524 BibTeX
- Robin J. Rosenfeld, David S. Goodsell, Rabi A. Musah, Garrett M. Morris, David B. Goodin, Arthur J. Olson:
Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling.
525-536 BibTeX
- Anne-Marie Harrison, Darren R. South, Peter Willett, Peter J. Artymiuk:
Representation, searching and discovery of patterns of bases in complex RNA structures.
537-549 BibTeX
Volume 17,
Number 9,
September 2003
- Sergio Manzetti, Daniel R. McCulloch, Adrian C. Herington, David van der Spoel:
Modeling of enzyme-substrate complexes for the metalloproteases MMP-3, ADAM-9 and ADAM-10.
551-565 BibTeX
- H. Maarten Vinkers, Marc R. de Jonge, Frederik F. D. Daeyaert, Jan Heeres, Lucien M. H. Koymans, Joop H. van Lenthe, Paul J. Lewi, Henk Timmerman, Paul A. J. Janssen:
Inhibition and substrate recognition - a computational approach applied to HIV protease.
567-581 BibTeX
- César Portela, Carlos M. M. Afonso, Madalena M. M. Pinto, Maria João Ramos:
Computational studies of new potential antimalarial compounds - Stereoelectronic complementarity with the receptor.
583-595 BibTeX
- Andrey E. Muryshev, D. N. Tarasov, A. V. Butygin, O. Yu. Butygina, A. B. Aleksandrov, S. M. Nikitin:
A novel scoring function for molecular docking.
597-605 BibTeX
- Biye Ren:
New atom-type-based AI topological indices: Application to QSPR studies of aldehydes and ketones.
607-619 BibTeX
Volume 17,
Number 10,
October 2003
- Eric Pellegrini, Martin J. Field:
Development and testing of a de novo drug-design algorithm.
621-641 BibTeX
- Govindan Subramanian, Douglas B. Kitchen:
Computational models to predict blood-brain barrier permeation and CNS activity.
643-664 BibTeX
- Maykel Pérez González, Aliuska Morales Helguera:
TOPS-MODE versus DRAGON descriptors to predict permeability coefficients through low-density polyethylene.
665-672 BibTeX
- Alessandra Villa, Ronen Zangi, Gilles Pieffet, Alan E. Mark:
Sampling and convergence in free energy calculations of protein-ligand interactions: The binding of triphenoxypyridine derivatives to factor Xa and trypsin.
673-686 BibTeX
- Uli Fechner, Lutz Franke, Steffen Renner, Petra Schneider, Gisbert Schneider:
Comparison of correlation vector methods for ligand-based similarity searching.
687-698 BibTeX
- Adam Jarmula, Piotr Cieplak, Andrzej Les, Wojciech Rode:
Relative free energies of binding to thymidylate synthase of 2- and/or 4-thio and/or 5-fluoro analogues of dUMP.
699-710 BibTeX
Volume 17,
Number 11,
November 2003
- Javier de la Mata Mora, Camelia Muñoz-Caro, Alfonso Niño:
Thermodynamic conformational analysis and structural stability of the nicotinic analgesic ABT-594.
713-724 BibTeX
- Michal Boniecki, Piotr Rotkiewicz, Jeffrey Skolnick, Andrzej Kolinski:
Protein fragment reconstruction using various modeling techniques.
725-738 BibTeX
- Britta M. Bröer, Marion Gurrath, Hans-Dieter Höltje:
Molecular modelling studies on the ORL1-receptor and ORL1-agonists.
739-754 BibTeX
- Badry D. Bursulaya, Maxim Totrov, Ruben Abagyan, Charles L. Brooks III:
Comparative study of several algorithms for flexible ligand docking.
755-763 BibTeX
- Anders Poulsen, Berith Bjørnholm, Klaus Gundertofte, Irina D. Pogozheva, Tommy Liljefors:
Pharmacophore and receptor models for neurokinin receptors.
765-783 BibTeX
- Bernard Pirard:
Peroxisome Proliferator-Activated Receptors target family landscape: A chemometrical approach to ligand selectivity based on protein binding site analysis.
785-796 BibTeX
Volume 17,
Number 12,
December 2003
- Anu J. Tervo, Tommi H. Nyrönen, Toni Rönkkö, Antti Poso:
A structure-activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods.
797-810 BibTeX
- Ailan Cheng, Steven L. Dixon:
In silico models for the prediction of dose-dependent human hepatotoxicity.
811-823 BibTeX
- Vineet Pande, Rakesh K. Sharma, Jun-Ichiro Inoue, Masami Otsuka, Maria João Ramos:
A molecular modeling study of inhibitors of nuclear factor kappa-B (p50) - DNA binding.
825-836 BibTeX
- Mattia Falconi, Gioia Altobelli, Maria Cristina Iovino, Vincenzo Politi, Alessandro Desideri:
Molecular dynamics simulation of Matrix Metalloproteinase 2: fluctuations and time evolution of recognition pockets.
837-848 BibTeX
- Berith F. Jensen, Morten Dahl Sørensen, Anne-Marie Kissmeyer, Fredrik Björkling, Kim Sonne, Søren B. Engelsen, Lars Nørgaard:
Prediction of in vitro metabolic stability of calcitriol analogs by QSAR.
849-859 BibTeX
- Vincent Zoete, Olivier Michielin, Martin Karplus:
Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics. Application to HIV-1 protease inhibitors.
861-880 BibTeX
Copyright © Sun May 17 00:07:04 2009
by Michael Ley (ley@uni-trier.de)
