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ORCIDJournal of Computer-Aided Molecular Design, Volume 9
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 - 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 - Robert P. Apaya, Baldo Lucchese, Sarah L. Price, Jeremy G. Vinter:
The matching of electrostatic extrema: A useful method in drug design? A study of phosphodiesterase III inhibitors. 33-43 - 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 - Edward P. Jaeger, Melissa L. Peterson, Adi M. Treasurywala:
Conformational energy downward driver (CEDD): Characterization and calibration of the method. 55-64 - Chris M. W. Ho, Garland R. Marshall:
DBMAKER: A set of programs to generate three-dimensional databases based upon user-specified criteria. 65-86 - 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
Volume 9, Number 2, April 1995
- Connie M. Oshiro, Irwin D. Kuntz, J. Scott Dixon:
Flexible ligand docking using a genetic algorithm. 113-130 - 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 - 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 - Randy J. Zauhar:
SMART: A solvent-accessible triangulated surface generator for molecular graphics and boundary element applications. 149-159 - 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 - 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 - Robert C. Glen, A. W. R. Payne:
A genetic algorithm for the automated generation of molecules within constraints. 181-202
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 - 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 - 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 - 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 - Paul R. Gerber, Klaus Müller:
MAB, a generally applicable molecular force field for structure modelling in medicinal chemistry. 251-268 - Diana C. Roe, Irwin D. Kuntz:
BUILDER v.2: Improving the chemistry of a de novo design strategy. 269-282 - Gilles Klopman, Ju-Yun Li:
Quantitative structure-agonist activity relationship of capsaicin analogues. 283-294
Volume 9, Number 4, August 1995
- Jeremy 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 - Ki Hwan Kim:
Calculation of hydrophobic parameters directly from three-dimensional structures using comparative molecular field analysis. 308-318 - Antonius 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 - Peter T. Measures, Katherine A. Mort, Neil L. Allan, David L. Cooper:
Applications of momentum-space similarity. 331-340 - M. T. Barakat, P. M. Dean:
The atom assignment problem in automated de novo drug design. 1. Transferability of molecular fragment properties. 341-350 - 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 - 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 - Andrew C. Good, Irwin D. Kuntz:
Investigating the extension of pairwise distance pharmacophore measures to triplet-based descriptors. 373-379
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 - 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 - 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 - Susan M. Boyd, Martin Beverley, Leif Norskov, Roderick E. Hubbard:
Characterising the geometric diversity of functional groups in chemical databases. 417-424 - Piercarlo Fantucci, Tiziana Marino, Nino Russo, Anna Maria Villa:
Conformational behaviour of the antineoplastic peptide dolastatin-10 and of two mutated derivatives. 425-438 - Thomas J. Venanzi, Bruce P. Bryant, Carol A. Venanzi:
Computational analysis of binding affinity and neural response at the L-alanine receptor. 439-447 - 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 - 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
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 - Paulette A. Greenidge, Alfred Merz, Gerd Folkers:
A pseudoreceptor modelling study of the varicella-zoster virus and human thymidine kinase binding sites. 473-478 - Tim D. J. Perkins, J. E. J. Mills, Philip M. Dean:
Molecular surface-volume and property matching to superpose flexible dissimilar molecules. 479-490 - Richard A. Dammkoehler, Steven F. Karasek, E. F. Berkley Shands, Garland R. Marshall:
Sampling conformational hyperspace: Techniques for improving completeness. 491-499 - 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 - C. S. Poornima, P. M. Dean:
Hydration in drug design. 2. Influence of local site surface shape on water binding. 513-520 - C. S. Poornima, P. M. Dean:
Hydration in drug design. 3. Conserved water molecules at the ligand-binding sites of homologous proteins. 521-531 - Gareth Jones, Peter Willett, Robert C. Glen:
A genetic algorithm for flexible molecular overlay and pharmacophore elucidation. 532-549
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