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Journal of Computer-Aided Molecular Design, Volume 8
Volume 8, Number 1, February 1994
- Stephen D. Rufino, Tom L. Blundell:
Structure-based identification and clustering of protein families and superfamilies. 5-27 - Dale F. Mierke, Thomas Huber
, Horst Kessler:
Coupling constants agian: Experimental restraints in structure refinement. 29-40 - Donald J. Abraham, Glen Eugene Kellogg
The effect of physical organic properties on hydrophobic fields. 41-49 - Georges Lauri, Paul A. Bartlett:
CAVEAT: A program to facilitate the design of organic molecules. 51-66 - D. Byrne, Jin Li, Eric Platt, Barry Robson, Paul Weiner:
Novel algorithms for searching conformational space. 67-82
Volume 8, Number 2, April 1994
- Patrick Gaillard, Pierre-Alain Carrupt, Bernard Testa, Alain Boudon:
Molecular Lipophilicity Potential, a tool in 3D QSAR: Method and applications. 83-96 - Giovanni Greco, Ettore Novellino
Effects of variable selection on CoMFA coefficient contour maps in a set of triazines inhibiting DHFR. 97-112 - William M. Southerland:
A molecular model of the folate binding site of Pneumocystis carinii dihydrofolate reductase. 113-122 - Maria Novella Romanelli
Semi-rigid analogues of the calcium antagonist verapamil: A molecular modelling study. 123-134 - Anne Mullaley, Robin Taylor:
Conformational properties of pyrethroids. 135-152 - Michael D. Miller, Simon K. Kearsley, Dennis J. Underwood, Robert P. Sheridan:
FLOG: A system to select 'quasi-flexible' ligands complementary to a receptor of known three-dimensional structure. 153-174 - Isabelle Callebaut
Common prevalence of alanine and glycine in mobile reactive centre loops of serpins and viral fusion peptides: Do prions possess a fusion peptide? 175-191 - J. M. R. Parker, R. S. Hodges:
HomologyPlot: Searching for homology to a family of proteins using a database of unique conserved patterns. 193-210 - Laura Belvisi
A 3D QSAR approach to the search for geometrical similarity in a series of nonpeptide angiotensin II receptor antagonists. 211-220
Volume 8, Number 3, June 1994
- Brendan J. Howlin
Design of potential angiogenin inhibitors. 223-230 - Renee L. DesJarlais, J. Scott Dixon:
A shape- and chemistry-based docking method and its use in the design of HIV-1 protease inhibitors. 231-242 - Hans-Joachim Böhm:
The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure. 243-256 - Laurence Leherte
Shape information from a critical point analysis of calculated electron density maps: Application to DNA-drug systems. 257-272 - German Urbina-Villalba
Hydrophile-lipophile balance of alkyl ethoxylated surfactants as a function of intermolecular energies. 273-282 - Andrew R. Leach
Automated molecular design: A new fragment-joining algorithm. 283-298 - Elaine C. Meng, Irwin D. Kuntz, Donald J. Abraham, Glen Eugene Kellogg
Evaluating docked complexes with the HINT exponential function and empirical atomic hydrophobicities. 299-306 - Osmar Norberto de Souza
Molecular dynamics simulations of oligonucleotides in solution: Visualisation of intrinsic curvature. 307-322 - Robert P. Sheridan, Robert B. Nachbar, Bruce L. Bush:
Extending the trend vector: The trend matrix and sample-based partial least squares. 323-340 - Alessandro Giolitti, Carlo A. Maggi:
Structural comparison of NK2 receptor agonists and antagonists. 341-344
Volume 8, Number 4, August 1994
- Nobuo Tomioka, Akiko Itai:
GREEN: A program package for docking studies in rational drug design. 347-366 - Petra Kern, Roger M. Brunne, Gerd Folkers:
Nucleotide-binding properties of adenylate kinase from Escherichia coli: A molecular dynamics study in aqueous and vacuum environments. 367-388 - Mark D. Paulsen, Rick L. Ornstein:
Active-site mobility inhibits reductive dehalogenation of 1, 1, 1-trichloroethane by cytochrome P450cam. 389-404 - Jonathan D. Hirst
Quantitative structure-activity relationships by neural networks and inductive logic programming. I. The inhibition of dihydrofolate reductase by pyrimidines. 405-420 - Jonathan D. Hirst
Quantitative structure-activity relationships by neural networks and inductive logic programming. II. The inhibition of dihydrofolate reductase by triazines. 421-432 - Yuan-Ping Pang
Rational design of novel neurotensin mimetics: Discovery of a pharmacologically unprecedented agent exhibiting concentration-dependent dual effects as antagonist and full agonist. 433-440 - Jordi Casanovas
A quantum-mechanical study of the chain-length dependent stability of the extended and 310-helix conformations in dehydroalanine oligopeptides. 441-448 - Kiyoshi Hasegawa, Takeo Deushi, Hiroshi Yoshida, Yoshikatsu Miyashita, Shin-ichi Sasaki:
Chemometric QSAR studies of antifungal azoxy compounds. 449-456 - Robert C. Glen:
A fast empirical method for the calculation of molecular polarizability. 457-466 - Richard A. Lewis, Andrew R. Leach
Current methods for site-directed structure generation. 467-475
Volume 8, Number 5, October 1994
- Ursula Egner, Georg-Alexander Hoyer, Wolf-Dieter Schleuning:
Rational design of hirulog-type inhibitors of thrombin. 479-490 - Kristine Prendergast, Kym Adams, William J. Greenlee, Robert B. Nachbar, Arthur A. Patchett, Dennis J. Underwood:
Derivation of a 3D pharmacophore model for the angiotensin-II site one receptor. 491-512 - P.-L. Chau, Philip M. Dean:
Electrostatic complementarity between proteins and ligands. 1. Charge disposition, dielectric and interface effects. 513-525 - P.-L. Chau, Philip M. Dean:
Electrostatic complementarity between proteins and ligands. 2. Ligand moieties. 527-544 - P.-L. Chau, Philip M. Dean:
Electrostatic complementarity between proteins and ligands. 3. Structural basis. 545-564 - Simon K. Kearsley, Dennis J. Underwood, Robert P. Sheridan, Michael D. Miller:
Flexibases: A way to enhance the use of molecular docking methods. 565-582 - Gerhard Klebe, Thomas Mietzner:
A fast and efficient method to generate biologically relevant conformations. 583-606 - Julie A. Braatz, Michael B. Bass, Rick L. Ornstein:
An evaluation of molecular models of the cytochrome P450 Streptomyces griseolus enzymes P450SU1 and P450SU2. 607-622 - Hans-Joachim Böhm:
On the use of LUDI to search the Fine Chemicals Directory for ligands of proteins of known three-dimensional structure. 623-632
Volume 8, Number 6, December 1994
- Ajay N. Jain, Thomas G. Dietterich, Richard H. Lathrop, David Chapman, Roger E. Critchlow Jr., Barr E. Bauer, Teresa A. Webster, Tomás Lozano-Pérez:
Compass: A shape-based machine learning tool for drug design. 635-652 - Jeremy G. Vinter:
Extended electron distributions applied to the molecular mechanics of some intermolecular interactions. 653-668 - Yuan-Ping Pang
Prediction of the binding sites of huperzine A in acetylcholinesterase by docking studies. 669-681 - Yuan-Ping Pang
Prediction of the binding site of 1-benzyl-4-[(5, 6-dimethoxy-l-indanon-2-yl)methyl]piperidine in acetylcholinesterase by docking studies with the SYSDOC program. 683-693 - Thomas Huber
Local elevation: A method for improving the searching properties of molecular dynamics simulation. 695-708 - Gerhard Müller, Marion Gurrath, Horst Kessler:
Pharmacophore refinement of gpIIb/IIIa antagonists based on comparative studies of antiadhesive cyclic and acyclic RGD peptides. 709-730 - Peter D. J. Grootenhuis, Diana C. Roe, Peter A. Kollman, Irwin D. Kuntz:
Finding potential DNA-binding compounds by using molecular shape. 731-750 - Gerhard Klebe, Thomas Mietzner, Frank Weber:
Different approaches toward an automatic structural alignment of drug moleculars: Applications to sterol mimics, thrombin and thermolysin inhibitors. 751-778
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