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Publication search results
found 45 matches
- 1995
- 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. J. Comput. Aided Mol. Des. 9(1): 33-43 (1995) - M. T. Barakat, P. M. Dean:
The atom assignment problem in automated de novo drug design. 1. Transferability of molecular fragment properties. J. Comput. Aided Mol. Des. 9(4): 341-350 (1995) - 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. J. Comput. Aided Mol. Des. 9(4): 351-358 (1995) - 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. J. Comput. Aided Mol. Des. 9(4): 359-372 (1995) - 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. J. Comput. Aided Mol. Des. 9(5): 448-456 (1995) - 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. J. Comput. Aided Mol. Des. 9(5): 457-462 (1995) - Susan M. Boyd, Martin Beverley, Leif Norskov, Roderick E. Hubbard:
Characterising the geometric diversity of functional groups in chemical databases. J. Comput. Aided Mol. Des. 9(5): 417-424 (1995) - 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. J. Comput. Aided Mol. Des. 9(2): 131-138 (1995) - 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. J. Comput. Aided Mol. Des. 9(1): 13-32 (1995) - Richard A. Dammkoehler, Steven F. Karasek, E. F. Berkley Shands, Garland R. Marshall:
Sampling conformational hyperspace: Techniques for improving completeness. J. Comput. Aided Mol. Des. 9(6): 491-499 (1995) - Piercarlo Fantucci, Tiziana Marino, Nino Russo, Anna Maria Villa:
Conformational behaviour of the antineoplastic peptide dolastatin-10 and of two mutated derivatives. J. Comput. Aided Mol. Des. 9(5): 425-438 (1995) - 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. J. Comput. Aided Mol. Des. 9(3): 213-225 (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. J. Comput. Aided Mol. Des. 9(6): 465-472 (1995) - Paul R. Gerber, Klaus Müller:
MAB, a generally applicable molecular force field for structure modelling in medicinal chemistry. J. Comput. Aided Mol. Des. 9(3): 251-268 (1995) - Robert C. Glen, A. W. R. Payne:
A genetic algorithm for the automated generation of molecules within constraints. J. Comput. Aided Mol. Des. 9(2): 181-202 (1995) - Andrew C. Good, Todd J. A. Ewing, Daniel A. Gschwend, Irwin D. Kuntz:
New molecular shape descriptors: Application in database screening. J. Comput. Aided Mol. Des. 9(1): 1-12 (1995) - Andrew C. Good, Irwin D. Kuntz:
Investigating the extension of pairwise distance pharmacophore measures to triplet-based descriptors. J. Comput. Aided Mol. Des. 9(4): 373-379 (1995) - Paulette A. Greenidge, Alfred Merz, Gerd Folkers:
A pseudoreceptor modelling study of the varicella-zoster virus and human thymidine kinase binding sites. J. Comput. Aided Mol. Des. 9(6): 473-478 (1995) - Chris M. W. Ho, Garland R. Marshall:
DBMAKER: A set of programs to generate three-dimensional databases based upon user-specified criteria. J. Comput. Aided Mol. Des. 9(1): 65-86 (1995) - Edward P. Jaeger, Melissa L. Peterson, Adi M. Treasurywala:
Conformational energy downward driver (CEDD): Characterization and calibration of the method. J. Comput. Aided Mol. Des. 9(1): 55-64 (1995) - Gareth Jones, Peter Willett, Robert C. Glen:
A genetic algorithm for flexible molecular overlay and pharmacophore elucidation. J. Comput. Aided Mol. Des. 9(6): 532-549 (1995) - Ki Hwan Kim:
Calculation of hydrophobic parameters directly from three-dimensional structures using comparative molecular field analysis. J. Comput. Aided Mol. Des. 9(4): 308-318 (1995) - Gilles Klopman, Ju-Yun Li:
Quantitative structure-agonist activity relationship of capsaicin analogues. J. Comput. Aided Mol. Des. 9(3): 283-294 (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. J. Comput. Aided Mol. Des. 9(3): 205-212 (1995) - 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. J. Comput. Aided Mol. Des. 9(5): 396-406 (1995) - 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. J. Comput. Aided Mol. Des. 9(4): 319-330 (1995) - 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. J. Comput. Aided Mol. Des. 9(3): 237-250 (1995) - Peter T. Measures, Katherine A. Mort, Neil L. Allan, David L. Cooper:
Applications of momentum-space similarity. J. Comput. Aided Mol. Des. 9(4): 331-340 (1995) - 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. J. Comput. Aided Mol. Des. 9(2): 160-170 (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. J. Comput. Aided Mol. Des. 9(5): 381-395 (1995)
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