Pharmacophore Perception, Development, and Use in Drug DesignOsman F. Güner Internat'l University Line, 2000 - 537 trang In the early 1900s, Paul Ehrlich first defined pharmacophores as molecule frameworks that carry the essential features responsible for a drug's biological activity, and the modern definition is little changed. The 27 studies here begin by tracing the evolution of the concept in pharmaceutical research, then cover analog-based and receptor-based varieties, new algorithms, and the future of research. Among the specific topics: pharmacophores based on multiple common-feature alignments; modeling programs including HypoGen, DISCO, Catalyst, HipHop, GASP, Chem-X, Apex-3D, CoMFA; pharmacophore-based molecular docking, a technique for developing a pharmacophore model that accommodates inherent protein flexibility; and the effect of variable weights and tolerances on predictive model generation. Books in Print lists only one other book on the topic of pharmacophores. Annotation copyrighted by Book News, Inc., Portland, OR |
Nội dung
Visual Pattern Recognition | 17 |
What We Did Right and What We Missed | 49 |
Pharmacophores Based on Multiple | 71 |
Genetic Algorithm Superimposition Program | 85 |
Exploring Pharmacophores with ChemX | 107 |
Predictive Model Development3D QSAR | 127 |
Pharmacophore Models and Comparative Molecular Field | 151 |
An Automated System for Generating 3D Predictive | 171 |
The Use of Multiple Excluded Volumes Derived from XRay | 371 |
DockingDerived Pharmacophores from Models of ReceptorLigand | 385 |
References | 405 |
Technique for Developing a Pharmacophore Model that | 409 |
NEW ALGORITHMS IN PHARMACOPHORE | 429 |
23 | 433 |
3 | 444 |
5 | 450 |
Metric for Analyzing Hit Lists and Pharmacophores | 193 |
Strategies for Database Mining and Pharmacophore | 213 |
Database Mining Using Pharmacophore Models to Discover | 251 |
Predicting DrugDrug Interactions in Silico Using | 269 |
5 | 286 |
Application to Some | 301 |
The Design and Pharmacophore Definition | 319 |
ReceptorBased Pharmacophore Perception and Modeling | 339 |
PharmacophoreBased Molecular Docking | 353 |
153 | 366 |
Thuật ngữ và cụm từ thông dụng
3D database 3D QSAR 3D searching a₁A ACE inhibitors acid active compounds active site affinity alignment analysis antagonists Apex-3D atoms automated binding bond calculated Catalyst Catalyst software Chem Chem Inf Comput Chem-X cluster CoMFA Comput-Aided Mol conformations cophore cost crystal structure database searching dataset defined DISCO distance docking drug design drug metabolism energy enzyme estrogen evaluated excluded volumes Figure flexible FPT inhibitory function genetic algorithm geometry groups HipHop hit list hydrogen hydrogen-bond hydrogen-bond acceptor hydrogen-bond donor Hydrophobe Hydrophobe hydrophobic HypoGen hypothesis identified Inf Comput Sci inhibitors integrase ligand lipophilic macophore match method molecular docking Molecular Simulations molecules optimization parameters phar pharma pharmacophore keys pharmacophore model Plate potential prediction protein query receptor residues retinoid retinoid X receptor rotatable score selection similar steric structure-activity structure-based substructure subtype superimposition target test set three-dimensional tion training set values vitro
Tài liệu tham khảo sách này
Drug Discovery Research: New Frontiers in the Post-Genomic Era Ziwei Huang Xem trước bị giới hạn - 2007 |