3D QSAR in Drug Design

Ligand-Protein Interactions.- Progress in Force-Field Calculations of Molecular Interaction Fields and Intermolecular Interactions.- Comparative Binding Energy Analysis.- Receptor-Based Prediction of Binding Affinities.- A Priori Prediction of Ligand Affinity by Energy Minimization.- Rapid Estimation of Relative Binding Affinities of Enzyme Inhibitors.- Binding Affinities and Non-Bonded Interaction Energies.- Molecular Mechanics Calculations on Protein-Ligand Complexes.- Quantum Chemical Models and Molecular Dynamics Simulations.- Some Biological Applications of Semiempirical MO Theory.- Density-Functional Theory and Molecular Dynamics: A New Perspective for Simulations of Biological Systems.- Density-Functional Theory Investigations of Enzyme-substrate Interactions.- Molecular Dynamics Simulations: A Tool for Drug Design.- Pharmacophore Modelling and Molecular Similarity.- Bioisosterism and Molecular Diversity.- Similarity and Dissimilarity: A Medicinal Chemist's View.- Pharmacophore Modelling: Methods,Experimental Verification and Applications.- The Use of Self-organizing Neural Networks in Drug Design.- Calculation of Structural Similarity by the Alignment of Molecular Electrostatic Potentials.- Explicit Calculation of 3D Molecular Similarity.- Novel Software Tools for Chemical Diversity.- New 3D Molecular Descriptors: The WHIM theory and QSAR Applications.- EVA: A Novel Theoretical Descriptor for QSAR Studies.