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ORCIDJournal of Computer-Aided Molecular Design, Volume 13
Volume 13, Number 1, January 1999
- Gerhard Klebe, Ute Abraham:
Comparative Molecular Similarity Index Analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries. 1-10 - P.-L. Chau, Daan M. F. van Aalten
, Robert P. Bywater, John B. C. Findlay:
Functional concerted motions in the bovine serum retinol-binding protein. 11-20 - Rajmund Kazmierkiewicz, Cezary Czaplewski, B. Lammek, Jerzy Ciarkowski:
Essential dynamics/factor analysis for the interpretation of molecular dynamics trajectories. 21-33 - Gerhard Klebe, Thomas Mietzner, Frank Weber:
Methodological developments and strategies for a fast flexible superposition of drug-size molecules. 35-49 - Hans-Joachim Böhm, David W. Banner, Lutz Weber:
Combinatorial docking and combinatorial chemistry: Design of potent non-peptide thrombin inhibitors. 51-56 - Enrique Gálvez-ruano, Isabel Iriepa-Canalda, Antonio Morreale, Kenny B. Lipkowitz:
A computational model of the nicotinic acetylcholine binding site. 57-68 - Renate Griffith, John B. Bremner:
Modelling of adrenoceptor ligand targets based on novel medium- or macro-sized fused nitrogen heterocyclic systems. 69-78 - Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora:
A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors. 79-93
Volume 13, Number 2, March 1999
- Jeremy R. H. Tame:
Scoring functions: A view from the bench. 99-108 - Margaret A. McCarrick, Peter A. Kollman:
Predicting relative binding affinities of non-peptide HIV protease inhibitors with free energy perturbation calculations. 109-121 - Nohad Gresh, Martine Perrée-fauvet:
Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: A molecular mechanics investigation. 123-137 - F. Javier Luque, Xavier Barril, Modesto Orozco:
Fractional description of free energies of solvation. 139-152 - Christopher D. J. Boden, Gerald Pattenden:
Ab initio calculations on peptide-derived oxazoles and thiazoles: Improved molecular mechanics parameters for the AMBER* force field. 153-166 - Ronald M. A. Knegtel, Denis M. Bayada, Richard A. Engh, Wolfgang von der Saal, Vincent J. van Geerestein, Peter D. J. Grootenhuis:
Comparison of two implementations of the incremental construction algorithm in flexible docking of thrombin inhibitors. 167-183 - Laurence Dinan, Robert E. Hormann, Ted Fujimoto:
An extensive ecdysteroid CoMFA. 185-207
Volume 13, Number 3, May 1999
- André Chollet, Gerardo Turcatti:
Biophysical approaches to G protein-coupled receptors: Structure, function and dynamics. 209-219 - Roberta Bursi, Peter D. J. Grootenhuis:
Comparative molecular field analysis and energy interaction studies of thrombin-inhibitor complexes. 221-232 - Andreas Hilgeroth, Romy Fleischer, Michael Wiese, Frank W. Heinemann:
Comparison of azacyclic urea A-98881 as HIV-1 protease inhibitor with cage dimeric N-benzyl 4-(4-methoxyphenyl)-1, 4- dihydropyridine as representative of a novel class of HIV-1 protease inhibitors: A molecular modeling study. 233-242 - Sung-Sau So, Martin Karplus:
A comparative study of ligand-receptor complex binding affinity prediction methods based on glycogen phosphorylase inhibitors. 243-258 - Robert Ponec, Lluís Amat, Ramon Carbó-Dorca:
Molecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach. 259-270 - David B. Turner, Peter Willett, Allan M. Ferguson, Trevor W. Heritage:
Evaluation of a novel molecular vibration-based descriptor (EVA) for QSAR studies: 2. Model validation using a benchmark steroid dataset. 271-296 - Ramon Pouplana, C. Pérez, J. Sánchez, Juan José Lozano, P. Puig-Parellada:
The structural and electronical factors that contribute affinity for the time-dependent inhibition of PGHS-1 by indomethacin, diclofenac and fenamates. 297-313 - Gustavo A. Arteca, Naomi D. Grant:
Electron-density-dependent fused-sphere surfaces derived from pseudopotential calculations. 315-324
Volume 13, Number 4, July 1999
- Andrei L. Lomize, Irina D. Pogozheva, Henry I. Mosberg:
Structural organization of G-protein-coupled receptors. 325-353 - Philippe Bernard, Dmitri B. Kireev, Jacques R. Chrétien, Pierre-Louis Fortier, Lucien Coppet:
Automated docking of 82 N-benzylpiperidine derivatives to mouse acetylcholinesterase and comparative molecular field analysis with 'natural' alignment. 355-371 - Bernd Mayer, Christian Th. Klein, I. N. Topchieva, Gottfried Köhler:
Selective assembly of cyclodextrins on poly(ethylene oxide)-poly(propylene oxide) block copolymers. 373-383 - Alessia Bacchi, Giancarlo Pelizzi:
Conformational variety for the ansa chain of rifamycins: Comparison of observed crystal structures and molecular dynamics simulations. 385-396 - Marta Filizola, Maria Cartenì-Farina, Juan Jesús Pérez:
Molecular modeling study of the differential ligand-receptor interaction at the µ, delta and kappa opioid receptors. 397-407 - Jürgen Bajorath:
Analysis of Fas-ligand interactions using a molecular model of the receptor-ligand interface. 409-418 - Isaac B. Bersuker, Süleyman Bahçeci, James E. Boggs, Robert S. Pearlman:
An electron-conformational method of identification of pharmacophore and anti-pharmacophore shielding: Application to rice blast activity. 419-434
Volume 13, Number 5, September 1999
- Ming Liu, Shaomeng Wang:
MCDOCK: A Monte Carlo simulation approach to the molecular docking problem. 435-451 - Peter A. Hunt:
QSAR using 2D descriptors and TRIPOS SIMCA. 453-467 - S. L. Garland, Philip M. Dean:
Design criteria for molecular mimics of fragments of the beta-turn. 1. C-alpha atom analysis. 469-483 - S. L. Garland, Philip M. Dean:
Design criteria for molecular mimics of fragments of the beta-turn. 2. C-alpha-C-beta bond vector analysis. 485-498 - Kazuhiko Iwase, Shuichi Hirono:
Estimation of active conformations of drugs by a new molecular superposing procedure. 499-512 - Shingo Makino, Todd J. A. Ewing, Irwin D. Kuntz:
DREAM++: Flexible docking program for virtual combinatorial libraries. 513-532 - Steven L. Dixon, Hugo O. Villar:
Investigation of classification methods for the prediction of activity in diverse chemical libraries. 533-545
Volume 13, Number 6, November 1999
- Christopher W. Murray, Carol A. Baxter, David A. Frenkel:
The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase. 547-562 - Supa Hannongbua, Pornpan Pungpo, Jumras Limtrakul, Peter Wolschann:
Quantitative structure-activity relationships and comparative molecular field analysis of TIBO derivatised HIV-1 reverse transcriptase inhibitors. 563-577 - Mark C. Allen, Xiao Ling Fan Cockcroft, Markus G. Gruetter, John P. Priestle:
A model for the binding of low molecular weight inhibitors to the active site of thrombin. 579-588 - Hülya Yekeler, Alaattin Guven, Refik Ozkan:
Hydrogen bonding and dimeric self-association of 2-pyrrolidinone: An ab initio study. 589-596 - David Robert, Xavier Gironés, Ramon Carbó-Dorca:
Facet diagrams for quantum similarity data. 597-610 - Raimundo Gargallo, Christoph A. Sotriffer, Klaus R. Liedl, Bernd M. Rode:
Application of multivariate data analysis methods to Comparative Molecular Field Analysis (CoMFA) data: Proton affinities and pKa prediction for nucleic acids components. 611-623 - Fabien Campagne, R. Jestin, J. L. Reversat, J.-M. Bernassau, Bernard Maigret:
Visualisation and integration of G protein-coupled receptor related information help the modelling: Description and applications of the Viseur program. 625-643
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