Frontiers in computational chemistry. Volume 3 /

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecul...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Qasmi, Zaheer Ul-Haq, Madura, Jeffry D.
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Sharjah : Bentham Science Publishers, 2017.
Colección:Frontiers in computational chemistry.
Temas:
Chemistry > Mathematics.
SCIENCE > Chemistry > General.
Chemistry > Mathematics
Acceso en línea:Texto completo
Tabla de Contenidos:
  • PREFACE ; List of Contributors ; In Silico Approaches for Drug Discovery and Development ; 1. INTRODUCTION; 2. COMPUTER AIDED DRUG DESIGN STRATEGIES; 2.1. Ligand Based Drug Discovery; 2.2. Structure Based Drug Discovery; 3. TOPICS IN CADD; 3.1. Databases; 3.1.1. Small Molecule Databases; 3.1.2. Preparation of Ligand Libraries; 3.1.3. Virtual Combinatorial libraries; 3.1.4. Representation of Small Molecules; 3.1.5. Molecular Descriptors/Features; 3.2. Target Databases for Computer-Aided Drug Design; 3.3. Similarity Searches; 3.4. Quantitative Structure-Activity Relationship (QSAR).
  • 3.4.1. Classical QSAR (1D/2D)3.4.2. 3D-QSAR; 3.4.3. Multidimensional QSAR; 3.5. Pharmacophores; 3.6. Comparative Modeling; 3.7. Binding Site Detection and Characterization; 3.8. Protein
  • Ligand Docking; 3.8.1. Molecular Docking Methods; 3.8.2. Protein Flexibility in Docking; 4. MOLECULAR DYNAMICS SIMULATIONS IN DRUG DISCOVERY AND DESIGN; 4.1. MD Simulations; 4.2. Refinement of Homology Models; 4.3. Combining Docking and MD Simulations; 4.3.1. Receptor Conformation (Preparation of Receptor Structure); 4.3.2. Ensemble Generation; 4.3.3. Refinement of Docked Complexes.
  • 4.4. Free Energy Calculations5. ASSESSMENT OF ABSORPTION DISTRIBUTION METABOLISM EXCRETION AND TOXICITY PROPERTIES; 5.1. Drug Attrition in the Drug Development Phase; 5.2. Compound Library Filters; 5.3. Drug Metabolism: Cytochrome P450; 5.4. Prediction of Human Ether-A-Go-Go Related Gene Binding; 6. PROTEIN
  • PROTEIN INTERACTIONS AS DRUG TRAGETS; 6.1. Peptide and Peptidomimetics as ppi Inhibitors; CONFLICT OF INTEREST; ACKNOWLEDGEMENTS; REFERENCES; Computational Chemistry Assisted Design and Screening of Ligand-Solvent Systems for Metal Ion Separation ; 1. INTRODUCTION.
  • 2. COMPUTATIONAL METHODOLOGY2.1. Moller-Plesset Perturbation Theory; 2.2. Couple Cluster Method; 2.3. Density Functional Theory (DFT); 2.4. Local Density Approximation; 2.5. Generalized Gradient Approximation; 2.6. Conductor Like Screening Model (COSMO); 2.7. Basis Set Superposition Error (BSSE); 2.8. Present Approach of Design and Evaluation; 2.8.1. Evaluation of Structural Parameters; 2.8.2. Evaluation of Interaction Parameters; 2.8.3. Evaluation of Thermodynamic Parameters; 2.8.4. Calculation of Separation Parameters ; 3. STRUCTURES AND STRCTURAL PARAMETERS.
  • 3.1. Microsolvation of Metal Ions3.2. Coordination Number and Radial Distribution Function; 3.3. Macrocyclic Crown Ethers; 3.4. Cavity Size of the Host Crown Ethers; 3.5. Tuned Extended Crown Ethers; 3.6. Conformation; 3.7. Donors; 3.8. Calix-Crown Ethers; 3.9. Organophosphorus Ligands; 3.10. Diglycolamide Ligands; 3.11. Carbon Nanotube Functionalized Diglycolamic Acids; 3.12. Ionic Liquids; 4. INTERACTION PARAMETERS -BINDING ENEGY; 4.1. Cavity Dependence ; 4.2. Conformer Dependence; 4.3. Donor Atom Dependence; 4.4. Binding Interaction towards Calix-Crown Ethers.

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