Volume 9,
Number 1,
February 1995
- Andrew C. Good, Todd J. A. Ewing, Daniel A. Gschwend, Irwin D. Kuntz:
New molecular shape descriptors: Application in database screening.
1-12 BibTeX
- David E. Clark, David Frenkel, Stephen A. Levy, Jin Li, Christopher W. Murray, Barry Robson, Bohdan Waszkowycz, David R. Westhead:
PRO_LIGAND: An approach to de novo molecular design. 1. Application to the design of organic molecules.
13-32 BibTeX
- Robert P. Apaya, Baldo Lucchese, Sarah L. Price, J. G. Vinter:
The matching of electrostatic extrema: A useful method in drug design? A study of phosphodiesterase III inhibitors.
33-43 BibTeX
- Eleonora M. van der Wenden, Sarah L. Price, Robert P. Apaya, Adriaan P. IJzerman, Willem Soudijn:
Relative binding orientations of adenosine A1 receptor ligands - A test case for Distributed Multipole Analysis in medicinal chemistry.
44-54 BibTeX
- Edward P. Jaeger, Melissa L. Peterson, Adi M. Treasurywala:
Conformational energy downward driver (CEDD): Characterization and calibration of the method.
55-64 BibTeX
- Chris M. W. Ho, Garland R. Marshall:
DBMAKER: A set of programs to generate three-dimensional databases based upon user-specified criteria.
65-86 BibTeX
- Joey W. Storer, David J. Giesen, Christopher J. Cramer, Donald G. Truhlar:
Class IV charge models: A new semiempirical approach in quantum chemistry.
87-110 BibTeX
Volume 9,
Number 2,
April 1995
- C. M. Oshiro, I. D. Kuntz, J. Scott Dixon:
Flexible ligand docking using a genetic algorithm.
113-130 BibTeX
- Angelo Carotti, Cosimo Altomare, Saverio Cellamare, AnnaMaria Monforte, Giancarlo Bettoni, Fulvio Loiodice, Nicola Tangari, Vincenzo Tortorella:
LFER and CoMFA studies on optical resolution of alpha-alkyl alpha-aryloxy acetic acid methl esters on DACH-DNB chiral stationary phase.
131-138 BibTeX
- David R. Westhead, David E. Clark, David Frenkel, Jin Li, Christopher W. Murray, Barry Robson, Bohdan Waszkowycz:
PRO_LIGAND: An approach to de novo molecular design. 3. A genetic algorithm for structure refinement.
139-148 BibTeX
- Randy J. Zauhar:
SMART: A solvent-accessible triangulated surface generator for molecular graphics and boundary element applications.
149-159 BibTeX
- Sonja Meddeb, François-Regis Chalaoux, Jean-Pierre Ballini, Daniel Baron, Paul Vigny, Jean-Philippe Demaret:
Structure determination of a tetradecapeptide mimicking the RXVRG consensus sequence recognized by a Xenopus laevis skin endoprotease: An approach based on simulated annealing and 1H NMR.
160-170 BibTeX
- Hitoshi Oyasu, Isao Nakanishi, Akito Tanaka, Kenji Murano, Masaaki Matsuo:
Conformational studies on the four stereoisomers of the novel anticholinergic 4-(dimethylamino)-2-phenyl-2-(2-pyridyl)pentanamide.
171-180 BibTeX
- Robert C. Glen, A. W. R. Payne:
A genetic algorithm for the automated generation of molecules within constraints.
181-202 BibTeX
Volume 9,
Number 3,
June 1995
- Romano T. Kroemer, Peter Hecht:
Replacement of steric 6-12 potential-derived interaction energies by atom-based indicator variables in CoMFA leads to models of higher consistency.
205-212 BibTeX
- David Frenkel, David E. Clark, Jin Li, Christopher W. Murray, Barry Robson, Bohdan Waszkowycz, David R. Westhead:
PRO_LIGAND: An approach to de novo molecular design. 4. Application to the design of peptides.
213-225 BibTeX
- Mark A. Olson, John P. Scovill, Dallas C. Hack:
Simulation analysis of formycin 5'-monophosphate analog substrates in the ricin A-chain active site.
226-236 BibTeX
- Colin McMartin, Regine S. Bohacek:
Flexible matching of test ligands to a 3D pharmacophore using a molecular superposition force field: Comparison of predicted and experimental conformations of inhibitors of three enzymes.
237-250 BibTeX
- Paul R. Gerber, Klaus Müller:
MAB, a generally applicable molecular force field for structure modelling in medicinal chemistry.
251-268 BibTeX
- Diana C. Roe, Irwin D. Kuntz:
BUILDER v.2: Improving the chemistry of a de novo design strategy.
269-282 BibTeX
- Gilles Klopman, Ju-Yun Li:
Quantitative structure-agonist activity relationship of capsaicin analogues.
283-294 BibTeX
Volume 9,
Number 4,
August 1995
- J. G. Vinter, K. I. Trollope:
Multiconformational composite molecular potential fields in the analysis of drug action. I. Methodology and first evaluation using 5-HT and histamine action as examples.
297-307 BibTeX
- Ki Hwan Kim:
Calculation of hydrophobic parameters directly from three-dimensional structures using comparative molecular field analysis.
308-318 BibTeX
- Anton M. ter Laak, Hendrik Timmerman, Rob Leurs, Paul H. J. Nederkoorn, Martine J. Smit, Gabriëlle M. Donné-Op den Kelder:
Modelling and mutation studies on the histamine H1-receptor agonist binding site reveal different binding modes for H1-agonists: Asp116 (TM3) has a constitutive role in receptor stimulation.
319-330 BibTeX
- Peter T. Measures, Katherine A. Mort, Neil L. Allan, David L. Cooper:
Applications of momentum-space similarity.
331-340 BibTeX
- M. T. Barakat, P. M. Dean:
The atom assignment problem in automated de novo drug design. 1. Transferability of molecular fragment properties.
341-350 BibTeX
- M. T. Barakat, P. M. Dean:
The atom assignment problem in automated de novo drug design. 2. A method for molecular graph and fragment perception.
351-358 BibTeX
- M. T. Barakat, P. M. Dean:
The atom assignment problem in automated de novo drug design. 3. Algorithms for optimization of fragment placement onto 3D molecular graphs.
359-372 BibTeX
- Andrew C. Good, Irwin D. Kuntz:
Investigating the extension of pairwise distance pharmacophore measures to triplet-based descriptors.
373-379 BibTeX
Volume 9,
Number 5,
October 1995
- Christopher W. Murray, David E. Clark, Deirdre G. Byrne:
PRO_LIGAND: An approach to de novo molecular design. 6. Flexible fitting in the design of peptides.
381-395 BibTeX
- Romano T. Kroemer, Peter Hecht:
A new procedure for improving the predictiveness of CoMFA models and its application to a set of dihydrofolate reductase inhibitors.
396-406 BibTeX
- Norah E. Shemetulskis, James B. Dunbar Jr., Bonnie W. Dunbar, David W. Moreland, Christine Humblet:
Enhancing the diversity of a corporate database using chemical database clustering and analysis.
407-416 BibTeX
- Susan M. Boyd, Martin Beverley, Leif Norskov, Roderick E. Hubbard:
Characterising the geometric diversity of functional groups in chemical databases.
417-424 BibTeX
- Piercarlo Fantucci, Tiziana Marino, Nino Russo, Anna Maria Villa:
Conformational behaviour of the antineoplastic peptide dolastatin-10 and of two mutated derivatives.
425-438 BibTeX
- Thomas J. Venanzi, Bruce P. Bryant, Carol A. Venanzi:
Computational analysis of binding affinity and neural response at the L-alanine receptor.
439-447 BibTeX
- M. T. Barakat, P. M. Dean:
The atom assignment problem in automated de novo drug design. 4. Tests for site-directed fragment placement based on molecular complementarity.
448-456 BibTeX
- M. T. Barakat, P. M. Dean:
The atom assignment problem in automated de novo drug design. 5. Tests for envelope-directed fragment placement based on molecular similarity.
457-462 BibTeX
Volume 9,
Number 6,
December 1995
- Pascal Furet, Giorgio Caravatti, Nicholas Lydon, John P. Priestle, Janusz M. Sowadski, Uwe Trinks, Peter Traxler:
Modelling study of protein kinase inhibitors: Binding mode of staurosporine and origin of the selectivity of CGP 52411.
465-472 BibTeX
- Paulette A. Greenidge, Alfred Merz, Gerd Folkers:
A pseudoreceptor modelling study of the varicella-zoster virus and human thymidine kinase binding sites.
473-478 BibTeX
- Tim D. J. Perkins, J. E. J. Mills, Philip M. Dean:
Molecular surface-volume and property matching to superpose flexible dissimilar molecules.
479-490 BibTeX
- R. A. Dammkoehler, S. F. Karasek, E. F. B. Shands, Garland R. Marshall:
Sampling conformational hyperspace: Techniques for improving completeness.
491-499 BibTeX
- C. S. Poornima, P. M. Dean:
Hydration in drug design. 1. Multiple hydrogen-bonding features of water molecules in mediating protein-ligand interactions.
500-512 BibTeX
- C. S. Poornima, P. M. Dean:
Hydration in drug design. 2. Influence of local site surface shape on water binding.
513-520 BibTeX
- C. S. Poornima, P. M. Dean:
Hydration in drug design. 3. Conserved water molecules at the ligand-binding sites of homologous proteins.
521-531 BibTeX
- Gareth Jones, Peter Willett, Robert C. Glen:
A genetic algorithm for flexible molecular overlay and pharmacophore elucidation.
532-549 BibTeX
Copyright © Sun May 17 00:07:02 2009
by Michael Ley (ley@uni-trier.de)
