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ORCIDJournal of Computer-Aided Molecular Design, Volume 11
Volume 11, Number 1, January 1997
- Jürgen Bajorath, Alejandro Aruffo:
Prediction of the three-dimensional structure of the human Fas receptor by comparative molecular modeling. 3-8 - Rajmund Kazmierkiewicz, Cezary Czaplewski
, B. Lammek, Jerzy Ciarkowski:
Molecular modeling of the neurophysin I/oxytocin complex. 9-20 - Ping Huang, Susan Kim, Gilda Loew:
Development of a common 3D pharmacophore for delta-opioid recognition from peptides and non-peptides using a novel computer program. 21-28 - Dirk Tomandl, Andreas Schober, Andreas Schwienhorst:
Optimizing doped libraries by using genetic algorithms. 29-38 - John H. Van Drie:
Strategies for the determination of pharmacophoric 3D database queries. 39-52 - Jens Sadowski:
A hybrid approach for addressing ring flexibility in 3D database searching. 53-60 - Sean W. Carrigan, Jenn-Huei Lii, J. Phillip Bowen:
MM3(96) parameterization for camptothecin analogs: An ab initio and molecular mechanics study. 61-70 - Sean W. Carrigan, Peter C. Fox, Monroe E. Wall, Mansukh C. Wani, J. Phillip Bowen:
Comparative molecular field analysis and molecular modeling studies of 20-(S)- camptothecin analogs as inhibitors of DNA topoisomerase I and anticancer/antitumor agents. 71-78 - Gianpaolo Bravi, Emanuela Gancia, Paolo Mascagni, Monica Pegna, Roberto Todeschini, Andrea Zaliani:
MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids. 79-92 - Jurgen Schnitker, Ramesh Gopalaswamy, Gordon M. Crippen:
Objective models for steroid binding sites of human globulins. 93-110
Volume 11, Number 2, March 1997
- José Gallego, Angel R. Ortiz, Beatriz de Pascual-Teresa, Federico Gago:
Structure-affinity relationships for the binding of actinomycin D to DNA. 114-128 - Lloyd D. Stolworthy, Randall B. Shirts:
ANLIZE: A molecular mechanics force field visualization tool and its application to 18-crown-6. 129-134 - David J. Livingstone, David T. Manallack, Igor V. Tetko:
Data modelling with neural networks: Advantages and limitations. 135-142 - Allan M. Ferguson, Trevor W. Heritage, P. Jonathon, S. E. Pack, L. Phillips, J. Rogan, P. J. Snaith:
EVA: A new theoretically based molecular descriptor for use in QSAR/QSPR analysis. 143-152 - Begoña Hernández, Modesto Orozco, F. Javier Luque:
Role of the tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase. 153-162 - David A. Thorner, Peter Willett, P. Matthew Wright, Robin Taylor:
Similarity searching in files of three-dimensional chemical structures: Representation and searching of molecular electrostatic potentials using field-graphs. 163-174 - Nikolay P. Todorov, Philip M. Dean:
Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design. 175-192 - Christopher W. Murray, David E. Clark, Timothy R. Auton, Michael A. Firth, Jin Li, Richard A. Sykes, Bohdan Waszkowycz, David R. Westhead, Stephen C. Young:
PRO_SELECT: Combining structure-based drug design and combinatorial chemistry for rapid lead discovery. 1. Technology. 193-207
Volume 11, Number 3, May 1997
- David R. Westhead, David E. Clark, Christopher W. Murray:
A comparison of heuristic search algorithms for molecular docking. 209-228 - J. E. J. Mills, Tim D. J. Perkins, Philip M. Dean:
An automated method for predicting the positions of hydrogen-bonding atoms in binding sites. 229-242 - Stan Burt, Charles Hutchins, Peter J. Zielinski:
A Monte Carlo method for finding important ligand fragments from receptor data. 243-255 - Asutosh T. Yagnik, Jennifer A. Littlechild, Nicholas J. Turner:
Molecular modelling studies of substrate binding to the lipase from Rhizomucor miehei. 256-264 - Grazyna D. Szklarz, James R. Halpert:
Molecular modeling of cytochrome P450 3A4. 265-272 - Christian Gailer, Martin Feigel:
Is the parallel or antiparallel beta-sheet more stable? A semiempirical study. 273-277 - Silke Schmetzer, Paulette A. Greenidge, Karl-Artur Kovar, Meike Schulze-Alexandru, Gerd Folkers:
Structure-activity relationships of cannabinoids: A joint CoMFA and pseudoreceptor modelling study. 278-292 - Bruno O. Villoutreix, Olle Teleman, Björn Dahlbäck:
A theoretical model for the Gla-TSR-EGF-1 region of the anticoagulant cofactor protein S: From biostructural pathology to specie. 293-304 - Hideki Tsujishita, Shuichi Hirono:
Camdas: An automated conformational analysis system using molecular dynamics. 305-315
Volume 11, Number 4, July 1997
- Hélène Bourdon, Susanne Trumpp-Kallmeyer, Herman Schreuder, Jan Hoflack, Marcel Hibert, Camille-Georges Wermuth:
Modelling of the binding site of the human m1 muscarinic receptor: Experimental validation and refinement. 317-332 - Colin McMartin, Regine S. Bohacek:
QXP: Powerful, rapid computer algorithms for structure-based drug design. 333-344 - Yitbarek H. Mariam, Lek Chantranupong:
Electron affinities of p-benzoquinone, p-benzoquinone imine and p-benzoquinone diimine, and spin densities of their p-benzosemiq. 345-356 - Christian Lemmen, Thomas Lengauer:
Time-efficient flexible superposition of medium-sized molecules. 357-368 - Matthias Rarey, Bernd Kramer, Thomas Lengauer:
Multiple automatic base selection: Protein-ligand docking based on incremental construction without manual intervention. 369-384 - Inge Thøger Christensen, Flemming Steen Jørgensen:
Conformational analysis of six- and twelve-membered ring compounds by molecular dynamics. 385-394 - Juan José Lozano, Elena López-de-Briñas, Nuria B. Centeno, Roderic Guigó, Ferran Sanz:
Three-dimensional modelling of human cytochrome P450 1A2 and its interaction with caffeine and MeIQ. 395-408 - David B. Turner, Peter Willett, Allan M. Ferguson, Trevor W. Heritage:
Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application. 409-422
Volume 11, Number 5, September 1997
- Matthew D. Eldridge, Christopher W. Murray, Timothy R. Auton, Gaia Valeria Paolini, Roger P. Mee:
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. 425-445 - Ramaswamy Nilakantan, Norman Bauman, Kevin S. Haraki:
Database diversity assessment: New ideas, concepts, and tools. 447-452 - Paul A. Ramsland, Luke W. Guddat, Allen B. Edmundson, Robert L. Raison:
Diverse binding site structures revealed in homology models of polyreactive immunoglobulins. 453-461 - Didier Rognan, Stefan Krebs, Oliver Kuonen, José R. Lamas, José A. López de Castro, Gerd Folkers:
Fine specificity of antigen binding to two class I major histocompatibility proteins (B*2705 and B*2703) differing in a single amino acid residue. 463-478 - Robert P. Apaya, Maria Bondí, Sarah L. Price:
The orientation of N-H...O=C and N-H...N hydrogen bonds in biological systems: How good is a point charge as a model for a hydrogen bonding atom? 479-490 - Klaus-Jürgen Schleifer:
Comparative molecular modelling study of the calcium channel blockers nifedipine and black mamba toxin FS2. 491-501 - Qishi Du, Gustavo A. Arteca, Paul G. Mezey:
Heuristic lipophilicity potential for computer-aided rational drug design. 503-515 - David N. J. White:
A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations. 517-521
Volume 11, Number 6, November 1997
- Ian J. Bruno, Jason C. Cole, Jos P. M. Lommerse, R. Scott Rowland, Robin Taylor, Marcel L. Verdonk:
IsoStar: A library of information about nonbonded interactions. 525-537 - Wynn L. Walker, Mary L. Kopka, Richard E. Dickerson, David S. Goodsell:
Design of stapled DNA-minor-groove-binding molecules with a mutable atom simulated annealing method. 539-546 - Elsa F. Henriques, Maria João Ramos, Christopher A. Reynolds:
Inclusion of conserved buried water molecules in the model structure of rat submaxillary kallikrein. 547-556 - Andrew R. Poirrette, Peter J. Artymiuk, David W. Rice, Peter Willett:
Comparison of protein surfaces using a genetic algorithm. 557-569 - Ross D. King, Ashwin Srinivasan:
The discovery of indicator variables for QSAR using inductive logic programming. 571-580 - Peter W. Swaan, Francis C. Szoka Jr., Svein Øie:
Molecular modeling of the intestinal bile acid carrier: A comparative molecular field analysis study. 581-588 - María L. López-Rodríguez, María José Morcillo, Bellinda Benhamú, María Luisa Rosado:
Comparative receptor mapping of serotoninergic 5-HT3 and 5-HT4 binding sites. 589-599 - Anders Berglund, Maria Cristina De Rosa, Svante Wold:
Alignment of flexible molecules at their receptor site using 3D descriptors and Hi-PCA. 601-612
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