3D QSAR in Drug Design

Ligand-Protein Interactions and Molecular Similarity

Inbunden, Engelska, 1998

Av Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin

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This volume, the second in the "3D QSAR in Drug Design" series, aims to review the progress being made in CoMFA and other 3D QSAR approaches since the publication of the first volume. It divides into three sections dealing with: ligand-protein interactions; quantum chemical models and molecular dynamics simulations; and pharmacophore modelling and molecular similarity, respectively. Volume 3 "Recent Advances" is also divided into three sections, namely: 3D QSAR methodology - CoMFA and related approaches; receptor models and other 3D QSAR approaches; and 3D QSAR applications. More than 70 scientists have contributed nearly 40 reviews of their work and related research to these two volumes, which present coverage of recent developments in all fields of 3D QSAR.

Produktinformation

Utgivningsdatum1998-04-30
Mått210 x 297 x 31 mm
Vikt883 g
FormatInbunden
SpråkEngelska
SerieThree-Dimensional Quantitative Structure Activity Relationships
Antal sidor417
FörlagKluwer Academic Publishers
ISBN9780792347903

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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.