3D QSAR in Drug Design Ligand-Protein Interactions and Molecular Similarity /

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Άλλοι συγγραφείς: Kubinyi, Hugo (Επιμελητής έκδοσης), Folkers, Gerd (Επιμελητής έκδοσης), Martin, Yvonne C. (Επιμελητής έκδοσης)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Dordrecht : Springer Netherlands, 1998.
• Σειρά: Three-Dimensional Quantitative Structure Activity Relationships ; 2
• Θέματα: Chemistry.; Chemoinformatics.; Computer Applications in Chemistry.

Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series. 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim...

Πίνακας περιεχομένων:

• 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.