Computer-Aided Molecular Design : Theory and Applications


Jean-Pierre. Doucet
Bok Engelsk 1996 · Electronic books.
Utgitt
Burlington : : Elsevier Science, , 1996.
Omfang
1 online resource (517 p.)
Opplysninger
Description based upon print version of record.. - Front Cover; Computer-Aided Molecular Design: Theory and Applications; Copyright Page; Contents; Preface; Acknowledgements; Introduction; Chapter 1. Computer graphics: an introduction; 1.1 Display and input devices; 1.2 Elementary graphics primitives; 1.3 Geometrical transformations; Chapter 2. Computer graphics: towards realistic images; 2.1 Representation of 3D objects; 2.2 Viewing, windowing and clipping; 2.3 Segments; 2.4 Hidden lines and surfaces removal; 2.5 Rendering; Chapter 3. Displaying molecular shapes; 3.1 Representation of structural shapes; 3.2 Representation of property shapes. - 11.1 Geometrical comparisons: molecular superimposition11.2 Common substructure searches; 11.3 Similarity between structural shapes; Chapter 12. Drug receptor interactions: receptor mapping and pharmacophore approach; 12.1 The pharmacophore hypothesis; 12.2 Active conformations of a drug: feasible binding modes of a ligand molecule at the receptor site; Chapter 13. Modelling proteins; 13.1 Structural analysis; 13.2 Representation; 13.3 Determination of geometrical data: 2D NMR in protein structural analysis; 13.4 Computer building; 13.5 Knowledge-based prediction: model building from homology. - 13.6 Evaluating similarity. - 3.3 Concluding remarks: symbolic pictorial primitivesChapter 4. Access to experimental geometrical parameters; 4.1 Crystals and X-ray diffraction; 4.2 Neutron scattering and miscellaneous techniques; 4.3 NMR: a source of geometrical data in solution; 4.4 The Cambridge Structural Database; 4.5 The Brookhaven Protein Data Bank; 4.6 Databases of calculated structures; Chapter 5. Empirical force field methods and molecular mechanics; 5.1 The force field; 5.2 Steric energy and derived information: strain energy and heat of formation; 5.3 Search for the preferred geometry and energy minimization. - 5.4 Molecular mechanics: scope, limitations and evolution5.5 Some applications; 5.6 Trends and prospects; Chapter 6. Monte Carlo and molecular dynamics simulations; 6.1 Monte Carlo simulations; 6.2 Molecular dynamics simulations; Chapter 7. Exploring the conformational space: distance geometry and model builders; 7.1 Distance geometry; 7.2 Exploring the conformational space; 7.3 Model builders; Chapter 8. Molecular surfaces and volumes; 8.1 Definition of molecular volumes; 8.2 Analytical evaluations of surfaces or volumes; 8.3 Numerical methods. - 8.4 Boolean operations and molecular comparisons8.5 Towards quantitative relationships; 8.6 Concluding remarks: roughness and fractal surfaces; Chapter 9. Key features of quantum chemistry methods used in CAMD; 9.1 The time-independent Schrödinger equation; 9.2 Hartree-Fock and Roothaan equations: AB initio methods; 9.3 Semi-empirical methods; 9.4 Density functional methods; Chapter 10. Derivation and visualization of molecular properties; 10.1 Molecular orbitals; 10.2 Electron densities; 10.3 Electrostatic properties; 10.4 Reactivity indices; Chapter 11. Molecular similarity. - The computer-aided design of novel molecular systems has undoubtedly reached the stage of a mature discipline offering a broad range of tools available to virtually any chemist. However, there are few books coveringmost of these techniques in a single volume and using a language which may generally be understood by students or chemists with a limited knowledge of theoretical chemistry. The purpose of this book is precisely to review, in such a language, both methodological aspects and important applications of computer-aided molecular design (CAMD), with a special emphasis on drug design and p
Emner
Sjanger
Dewey
ISBN
0122212851

Bibliotek som har denne