Reversible Inhibition of MAO-A and B by Diazoheterocyclic Compounds: Development of QSAR/CoMFA Models
Acknowledgements
References
Modelling of the 5-HT2A Receptor and its Ligand Complexes
Towards the Understanding of Species Selectivity and Resistance of Antimalarial DHFR Inhibitors
Introduction
Results and Discussion
Conclusions
References
Modeling of Suramin-TNFalpha Interactions
Introduction
Results and Discussion
Acknowledgements
References
De Novo Design of Inhibitors of Protein Tyrosine Kinase pp60^c-src
Introduction
Methods and Results
References
Elucidation of Active Conformations of Drugs Using Conformer Sampling by Molecular Dynamics Calculations and Molecular Overlay
Differences in Agonist Binding Pattern for the GABAA and the AMPA Receptors Illustrated by High-Level AB Initio Calculations
Introduction
Results
Conclusion
References
Stabilization of the Ammonium-Carboxylate Ion-Pair by an Aromatic Ring
Introduction
Results
Conclusions
References
Structural Requirements for Binding to Cannabinoid Receptors
Introduction
Results and Discussion
References
Design, Synthesis and Testing of Novel Inhibitors of Cell Adhesion
Introduction
Procedure and Results
Conclusions
References
Conformational Analysis and Pharmacophore Identification of Potential Drugs for Osteoporosis
Conformational Analysis
Superimposition
Pharmacophore Model
Acknowledgements
References
Molecular Modelling of DNA Adducts of BBR3464: A New Phase I Clinical Agent
Introduction
Methods
Results and Discussion
Prediction of Activity for a Set of Flavanoids Against HIV-1 Integrase
Introduction
Methods
Results and Discussion
Acknowledgements
References
Structure-Based Discovery of inhibitors of an Essential Purine Salvage Enzyme in Tritrichomonas Foetus
Introduction
Methodology
Results and Discussion
References
A 3D-Pharmacophore Model for Dopamine D4 Receptor Antagonists
Introduction
Results
Conclusions
References
Molecular Modeling and Structure-Based Design of Direct Calcineurin Inhibitors
Conformational Flexibility and Receptor Interaction
Investigating the Mimetic Potential of Beta-Turn Mimetics
Conformational Aspects of the Interaction of New 2,4-Dihydroxyacetophenone Derivatives with Leukotriene Receptors
Introduction
Results and Discussion
Conclusions
Acknowledgements
References
Conformational Studies of Poly(Methylidene Malonate 2.1.2)
Introduction
Method
Protocol
Results
Conclusions
A Peptidic Binding Site model for PDE 4 Inhibitors
Introduction
Results and Discussion
References
Molecular Dynamics Simulations of the Binding of a GnRH Agonist to a Model GnRH Receptor
Introduction
Methods
Results
References
Analysis of Affinities of Penicillins for a Class C Beta-Lactamase by Molecular Dynamics Simulations
Introduction
Methods
Results and Discussion
References
Theoretical Approaches for Rational Design of Proteins
Amisulpride, Sultopride and Sulpiride: Comparison of Conformational and Physico-Chemical Properties
Introduction
Results
Conclusions
Entropic Trapping: Its Possible Role in Biochemical Systems
Structural Requirements to Obtain Potent CAXX Mimic p21-RAS-Farnesyltransferase Inhibitors
Introduction
Results and Discussion
Conclusion
References
Hydrogen-Bonding Hotspots as an Aid for Site-Directed Drug Design
Introduction
Methods
Results
References
Superposition of Flexible Ligands to Predict Positions of Receptor Hydrogen-Bonding Atoms
Introduction
Methods
Results
Acknowledgements
References
Comparative Molecular Field Analysis of Multidrug Resistance Modifiers
Introduction
Data and Methods
Results and Discussion
Acknowledgment
References
Pharmacophore Model of Endothelin Antagonists
Introduction
Results and Discussion
References
The Electron-Topological Method (ETM): Its Further Development and Use in the Problems of SAR Study