Combinatorial Library Design and Evaluation: Principles, Software, Tools, and Applications in Drug DiscoveryCRC Press, 26 thg 6, 2001 - 648 trang This text traces developments in rational drug discovery and combinatorial library design with contributions from 50 leading scientists in academia and industry who offer coverage of basic principles, design strategies, methodologies, software tools and algorithms, and applications. It outlines the fundamentals of pharmacophore modelling and 3D Quantitative Structure-Activity Relationships (QSAR), classical QSAR, and target protein structure-based design methods. |
Nội dung
Library Design Concepts and Implementation Strategies | 1 |
The Fundamentals of Pharmacophore Modeling in Combinatorial Chemistry | 51 |
Quantitative StructureActivity Relationship QSAR A Versatile Tool in Drug Design | 73 |
Quantitative StructureActivity Relationships QSAR A Review of 3D QSAR | 131 |
Binding Energy Landscapes of LigandProtein Complexes and Molecular Docking Principles Methods and Validation Experiments | 157 |
Fast Continuum Electrostatics Methods for StructureBased Ligand Docking | 197 |
Quo Vadis Scoring Functions? Toward an Integrated Pharmacokinetic and Binding Affinity Prediction Framework | 233 |
KnowledgeBased Approaches for the Design of SmallMolecule Libraries for Drug Discovery | 267 |
Rational Combinatorial Library Design and Database Mining Using Inverse QSAR Approach | 363 |
DissimilarityBased Compound Selection for Library Design | 379 |
PharmacophoreBased Approaches to Combinatorial Library Design | 399 |
High Throughput Conformational Sampling and Fuzzy Similarity Metrics A Novel Approach to Similarity Searching and Focused Combinatorial Lib... | 429 |
Applications of CellBased Diversity Methods to Combinatorial Library Design | 473 |
StructureBased Combinatorial Library Design and Screening Application of the Multiple Copy Simultaneous Search Method | 503 |
Genetic AlgorithmDirected Lead Generation | 531 |
Enhancing the Drug Discovery Process by Integration of StructureBased Drug Design and Combinatorial Synthesis | 563 |
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Thuật ngữ và cụm từ thông dụng
3D QSAR acceptors amino acids analysis Applications approach atom pair binding affinity binding modes Biol biological activity brary building blocks calculated Chem Chem Inf Comput chemical cluster coefficient combinatorial chemistry CoMFA complex Comput.-Aided Mol conformation Crippen crystal structure data set database descriptors developed dissimilarity distance diversity space docking Drug Design drug discovery drugability druglike electrostatic energy function evaluation example FBPA Figure fingerprints flexible fragments free energy functional groups genetic algorithm geometry Ghose grid Hansch high throughput hydrogen bond hydrophobic Inf Comput Sci inhibitors interactions lead ligand ligand docking ligand-protein MCSS method metric molecular diversity molecular docking molecules optimization parameters peptide pharmacophore physicochemical plasmepsin potential prediction properties protease protein QSAR QSAR models quantitative structure-activity relationships reagents receptor represented sampling scoring function screening selection side chain simulations struc structure-activity relationships structure-based subset substituent synthesis synthon target techniques three-dimensional thrombin tion topological virtual library
Đoạn trích phổ biến
Trang 600 - Fodor SPA, Read JL, Pirrung MC, Stryer L., Lu AT, Solas D., Light-directed, spatially addressable parallel chemical synthesis, Science 1991; 251: 767-773.