Volume 11, Number 1, January 1997

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  Jürgen Bajorath, Alejandro Aruffo: Prediction of the three-dimensional structure of the human Fas receptor by comparative molecular modeling. 3-8
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  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
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  Dirk Tomandl, Andreas Schober, Andreas Schwienhorst: Optimizing doped libraries by using genetic algorithms. 29-38
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  John H. Van Drie: Strategies for the determination of pharmacophoric 3D database queries. 39-52
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  Jens Sadowski: A hybrid approach for addressing ring flexibility in 3D database searching. 53-60
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  Sean W. Carrigan, Jenn-Huei Lii, J. Phillip Bowen: MM3(96) parameterization for camptothecin analogs: An ab initio and molecular mechanics study. 61-70
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  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
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  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
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  Jurgen Schnitker, Ramesh Gopalaswamy, Gordon M. Crippen: Objective models for steroid binding sites of human globulins. 93-110

Volume 11, Number 2, March 1997

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  José Gallego, Angel R. Ortiz, Beatriz de Pascual-Teresa, Federico Gago: Structure-affinity relationships for the binding of actinomycin D to DNA. 114-128
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  Lloyd D. Stolworthy, Randall B. Shirts: ANLIZE: A molecular mechanics force field visualization tool and its application to 18-crown-6. 129-134
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  David J. Livingstone, David T. Manallack, Igor V. Tetko: Data modelling with neural networks: Advantages and limitations. 135-142
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  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
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  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
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  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
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  Nikolay P. Todorov, Philip M. Dean: Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design. 175-192
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  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

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  David R. Westhead, David E. Clark, Christopher W. Murray: A comparison of heuristic search algorithms for molecular docking. 209-228
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  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
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  Stan Burt, Charles Hutchins, Peter J. Zielinski: A Monte Carlo method for finding important ligand fragments from receptor data. 243-255
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  Asutosh T. Yagnik, Jennifer A. Littlechild, Nicholas J. Turner: Molecular modelling studies of substrate binding to the lipase from Rhizomucor miehei. 256-264
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  Grazyna D. Szklarz, James R. Halpert: Molecular modeling of cytochrome P450 3A4. 265-272
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  Christian Gailer, Martin Feigel: Is the parallel or antiparallel beta-sheet more stable? A semiempirical study. 273-277
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  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
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  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
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  Hideki Tsujishita, Shuichi Hirono: Camdas: An automated conformational analysis system using molecular dynamics. 305-315

Volume 11, Number 4, July 1997

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  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
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  Colin McMartin, Regine S. Bohacek: QXP: Powerful, rapid computer algorithms for structure-based drug design. 333-344
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  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
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  Christian Lemmen, Thomas Lengauer: Time-efficient flexible superposition of medium-sized molecules. 357-368
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  Matthias Rarey, Bernd Kramer, Thomas Lengauer: Multiple automatic base selection: Protein-ligand docking based on incremental construction without manual intervention. 369-384
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  Inge Thøger Christensen, Flemming Steen Jørgensen: Conformational analysis of six- and twelve-membered ring compounds by molecular dynamics. 385-394
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  Juan J. 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
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  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

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  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
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  Ramaswamy Nilakantan, Norman Bauman, Kevin S. Haraki: Database diversity assessment: New ideas, concepts, and tools. 447-452
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  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
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  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
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  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
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  Klaus-Jürgen Schleifer: Comparative molecular modelling study of the calcium channel blockers nifedipine and black mamba toxin FS2. 491-501
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  Qishi Du, Gustavo A. Arteca, Paul G. Mezey: Heuristic lipophilicity potential for computer-aided rational drug design. 503-515
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  David N. J. White: A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations. 517-521

Volume 11, Number 6, November 1997

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  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
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  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
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  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
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  Andrew R. Poirrette, Peter J. Artymiuk, David W. Rice, Peter Willett: Comparison of protein surfaces using a genetic algorithm. 557-569
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  Ross D. King, Ashwin Srinivasan: The discovery of indicator variables for QSAR using inductive logic programming. 571-580
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  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
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  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
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  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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