Volume 7,
Number 1,
February 1993
- Chris M. W. Ho, Garland R. Marshall:
FOUNDATION: A program to retrieve all possible structures containing a user-defined minimum number of matching query elements from three-dimensional databases.
3-22
- Sergio H. Rotstein, Mark A. Murcko:
GenStar: A method for de novo drug design.
23-43
- Julie A. Calder, John A. Wyatt, David A. Frenkel, John E. Casida:
CoMFA validation of the superposition of six classes of compounds which block GABA receptors non-competitively.
45-60
- Patrick Camilleri, David J. Livingstone, José A. Murphy, David T. Manallack:
Chiral chromatography and multivariate quantitative structure-property relationships of benzimidazole sulphoxides.
61-69
- Ki Hwan Kim:
Nonlinear dependence in comparative molecular field analysis.
71-82
- Yvonne C. Martin, Mark G. Bures, Elizabeth A. Danaher, Jerry DeLazzer, Isabella Lico, Patricia A. Pavlik:
A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists.
83-102
- Ajay V. Shah, Daniel P. Dolata:
Conformations of large cycloalkanes: Cyclooctadecane, cyclononadecane and cycloicosane.
103-124
Volume 7,
Number 2,
April 1993
- Valerie J. Gillet, A. Peter Johnson, Paulina Mata, Sandor Sike, Philip Williams:
SPROUT: A program for structure generation.
127-153
- Tim D. J. Perkins, Philip M. Dean:
An exploration of a novel strategy for superposing several flexible molecules.
155-172
- Marcel L. Verdonk, Gertjan J. Boks, Huub Kooijman, Jan A. Kanters, Jan Kroon:
Stereochemistry of charged nitrogen-aromatic interactions and its involvement in ligand-receptor binding.
173-182
- Juan Ruiz, Manuel López, Josefa Milà, Estrella Lozoya, Juan José Lozano, Ramon Pouplana:
QSAR and conformational analysis of the antiinflammatory agent amfenac and analogues.
183-198
- Chhabinath Mandal, D. Scott Linthicum:
PROGEN: An automated modelling algorithm for the generation of complete protein structures from the alpha-carbon atomic coordinates.
199-224
- Andrew R. Leach:
Constitutional, configurational and conformational analysis of transition metal coordination complexes.
225-240
- Carlos Alemán, Juan J. Perez:
SCF-MO study of the polyglycine II structure.
241-250
Volume 7,
Number 3,
June 1993
- Thierry Langer, Camille G. Wermuth:
Inhibitors of prolyl endopeptidase: Characterization of the pharmacophoric pattern using conformational analysis and 3D-QSAR.
253-262
- Ki Hwan Kim, Giovanni Greco, Ettore Novellino, Carlo Silipo, Antonio Vittoria:
Use of the hydrogen bond potential function in a comparative molecular field analysis (CoMFA) on a set of benzodiazepines.
263-280
- Lucien M. H. Koymans, Nico P. E. Vermeulen, Allard Baarslag, Gabriëlle M. Donné-Op den Kelder:
A preliminary 3D model for cytochrome P450 2D6 constructed by homology model building.
281-289
- Piotr Cieplak, Peter A. Kollman:
Peptide mimetics as enzyme inhibitors: Use of free energy perturbation calculations to evaluate isosteric replacement for amide bonds in a potent HIV protease inhibitor.
291-304
- Paul R. Gerber, Alan E. Mark, Wilfred F. van Gunsteren:
An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes.
305-323
- Guy Diana, Edward P. Jaeger, Melissa L. Peterson, Adi M. Treasurywala:
The use of an algorithmic method for small molecule superimpositions in the design of antiviral agents.
325-335
- Ferran Sanz, Francesc Manaut, Jesús Rodríguez, Estrella Lozoya, Elena López-de-Briñas:
MEPSIM: A computational package for analysis and comparison of molecular electrostatic potentials.
337-347
- Gilles Klopman, Dmitri Ptchelintsev:
Antifungal triazole alcohols: A comparative analysis of structure-activity, structure-teratogenicity and structure-therapeutic index relationships using the Multiple Computer-Automated Structure Evaluation (Multi-CASE) methodology.
349-362
Volume 7,
Number 4,
August 1993
Volume 7,
Number 5,
October 1993
- Wolfgang Heiden, Gerd Moeckel, Jürgen Brickmann:
A new approach to analysis and display of local lipophilicity/hydrophilicity mapped on molecular surfaces.
503-514
- Edward E. Hodgkin, Andrew Miller, Mark Whittaker:
A Monte Carlo pharmacophore generation procedure: Application to the human PAF receptor.
515-534
- Peter L. Cummins, Jill E. Gready:
Computer-aided drug design: A free energy perturbation study on the binding of methyl-substituted pterins and N5-deazapterins to dihydrofolate reductase.
535-555
- Daniela Barlocco, Giorgio Cignarella, Giovanni Greco, Ettore Novellino:
Computer-aided structure-affinity relationships in a set of piperazine and 3, 8-diazabicyclo[3.2.1]octane derivatives binding to the µ-opioid receptor.
557-571
- John Maddock, Gerald Pattenden, Paul G. Wight:
Stereochemistry of ulapualides, a new family of tris-oxazole-containing macrolide ionophores from marine nudibranchs. A molecular mechanics study.
573-586
- Bruce L. Bush, Robert B. Nachbar:
Sample-distance Partial Least Squares: PLS optimized for many variables, with application to CoMFA.
587-619
Volume 7,
Number 6,
December 1993
- Chris M. W. Ho, Garland R. Marshall:
SPLICE: A program to assemble partial query solutions from three-dimensional database searches into novel ligands.
623-647
- L. Oliveira, A. C. M. Paiva, Gert Vriend:
A common motif in G-protein-coupled seven transmembrane helix receptors.
649-658
- Ibon Alkorta, Hugo O. Villar:
Considerations on the recognition of the D1 receptor by agonists.
659-670
- Ulf Norinder:
A PLS QSAR analysis using 3D generated aromatic descriptors of principal property type: Application to some dopamine D2 benzamide antagonists.
671-682
- Jean-Philippe Demaret, Jean-Pierre Ballini, Paul Vigny:
Molecular mechanics and dynamics study of DNA-furocoumarins complexes: Effect of methylation of the angular derivatives on the intercalation geometry.
683-698
- Monika Tarnowska, Adam Liwo, Mark D. Shenderovich, Inta Liepina, Alexander Golbraikh, Zbigniew Grzonka, Anna Tempczyk:
A molecular mechanics study of the effect of substitution in position 1 on the conformational space of the oxytocin/vasopressin ring.
699-720
- Carlos Alemán, F. Javier Luque, Modesto Orozco:
A new scaling procedure to correct semiempirical MEP and MEP-derived properties.
721-742
Copyright © Tue Dec 1 16:33:48 2009
by Michael Ley (ley@uni-trier.de)
