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ORCIDJournal of Computer-Aided Molecular Design, Volume 7
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 Jesús Pérez:
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
- Gert Vriend, Vincent Eijsink:
Prediction and analysis of structure, stability and unfolding of thermolysin-like proteases. 367-396 - Adam Godzik, Andrzej Kolinski, Jeffrey Skolnick:
De novo and inverse folding predictions of protein structure and dynamics. 397-438 - David T. Jones, Janet M. Thornton:
Protein fold recognition. 439-456 - Ron Unger, Joel L. Sussman:
The importance of short structural motifs in protein structure analysis. 457-472 - Manfred J. Sippl:
Boltzmann's principle, knowledge-based mean fields and protein folding. An approach to the computational determination of protein structures. 473-501
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 - Laerte 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
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