Molecular Modelling and Drug DesignThis book provides a myriad of fresh ideas and energetic approaches to the newer aspects of everyday drug modelling. With contributions from some of the best young talents of today, Molecular Modelling and Drug Design encourages a break from old traditions and probes the unexplored avenues of the modelling tool. The contributors' views act as a gauge to future trends in computer-aided drug design-an area that continues to expand and play an ever more significant role in drug discovery. |
Contents
Problems and potential | 53 |
Development of an AIbased drug | 137 |
A discussion of various computational methods | 170 |
Applications of artificial intelligence in molecular modelling | 211 |
The calculation representation and analysis | 266 |
5 | 284 |
Molecular similarity calculations for the rational design | 305 |
A novel | 333 |
A perspective of peptide modelling H Broughton | 377 |
| 440 | |
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Common terms and phrases
ab initio activity algorithm annealing applied approach approximation aromatic ring atoms binding biological Carbo Chem chemical Comp Comp.-Aided Mol complex computational chemistry configuration conformational analysis conformational search conformational space coordinates D1 agonists data set database derived dihedral angles dipole distance geometry docking dopamine receptor drug design electron density electrostatic potential equation evaluation example experimental Figure flexibility force field fragments free energy global minimum grid groups Hodgkin hydrogen bonds hydrophobic initio calculations interactions isosteres kcal kcal mol-ยน Kollman ligand linear low-energy methods minima MNDO molecular dynamics molecular mechanics molecular modelling molecular orbital molecular similarity molecules Monte Carlo non-bonded optimization parameters partial charges peptide pharmacophore Phys point charges polar possible potential energy prediction principal component problem properties protein QSAR region rotation semi-empirical similarity index simulation solution solvent steric structure structure-activity surface Table techniques temperature three-dimensional tion torsional values Waals wave function