Download e-book for iPad: 3D QSAR in Drug Design: Volume 3: Recent Advances by Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin

By Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin

ISBN-10: 0306468581

ISBN-13: 9780306468582

ISBN-10: 0792347919

ISBN-13: 9780792347910

Volumes 2 and three of the 3D QSAR in Drug layout sequence target to study the development being made in CoMFA and different 3D QSAR techniques because the booklet of the hugely profitable first quantity approximately 4 years in the past. quantity 2 (Ligand-Protein Interactions and Molecular Similarity) divides into 3 sections facing Ligand-Protein Interactions, Quantum Chemical types and Molecular Dynamics Simulations, and Pharmacophore Modelling and Molecular Similarity, respectively. quantity three (Recent Advances) can also be divided into 3 sections, specifically 3D QSAR technique: CoMFA and comparable ways, Receptor types and different 3D QSAR ways, and 3D QSAR functions. greater than seventy unusual scientists have contributed approximately 40 studies in their paintings and comparable examine to those volumes that are of exceptional caliber and timeliness. those works current an up to date insurance of the newest advancements in all fields of 3D QSAR.

Show description

Read or Download 3D QSAR in Drug Design: Volume 3: Recent Advances (Three-Dimensional Quantitative Structure Activity Relationships, Volume 3) PDF

Similar pharmacology books

Download e-book for iPad: 3D QSAR in Drug Design: Volume 3: Recent Advances by Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin

Volumes 2 and three of the 3D QSAR in Drug layout sequence target to study the development being made in CoMFA and different 3D QSAR ways because the book of the hugely profitable first quantity approximately 4 years in the past. quantity 2 (Ligand-Protein Interactions and Molecular Similarity) divides into 3 sections facing Ligand-Protein Interactions, Quantum Chemical types and Molecular Dynamics Simulations, and Pharmacophore Modelling and Molecular Similarity, respectively.

Diversity and Functions of GABA Receptors: A Tribute to by Uwe Rudolph PDF

This new quantity of Advances in Pharmacology provides the variety and features of GABA Receptors. the amount appears to be like at study played long ago twenty years which has published particular physiological and pharmacological features of person GABAA receptor subtypes, delivering novel possibilities for drug improvement.

Extra info for 3D QSAR in Drug Design: Volume 3: Recent Advances (Three-Dimensional Quantitative Structure Activity Relationships, Volume 3)

Example text

55. H. , Evaluation of electrostatic and steric descriptors of 3D-QSAR: The H+ and CH3 probes using comparative molecular field analysis (CoMFA) and the modified partial least squares method, In Silipo, C. and Vittoria, A. ) QSAR: Rational approaches to the design of bioactive compounds, Elsevier Science Publishers, Amsterdam, The Netherlands, 1991, pp. 151–54. 56. , Abraham, M. , Solubility pro- perties in biological media: 9. , J. Pharm. , 76 (1987) 14–17. 57. , Artificial intelligence approach to structure-activity studies: Computer automated structure evaluation of biological activity of organic molecules, J.

25–39. © 1998 Kluwer Academic Publishers. Printed in Great Britain. Ulf Norinder thermolysin dataset, however, the fitted hypothetical alignments gave substantially better predictions than those based on experimental data. DePriest et al. [15] have investigated some ACE and thermolysin inhibitors using alignment rules determined from a systematic conformational search (ACE dataset) and experimentally determined active site alignments ( t h e r m o l y s i n ) . They also found that the ACE models showed significantly better predictivity for an external test set compared to the predictivity of the thermolysin model It may, at first, seem somewhat strange that experimental geometries result in inferior models compared with those models based on a more simplistic scheme.

They studied some 37 ligands of the benzodiazepine receptor inverse agonist-antagonist site. The methods deployed for calculating electrostatic potentials and charges included that of Gasteiger-Marsili [57], semiempirical (MNDO, A M I and PM3) and ab initio (HF/STO-3G, HF/3-21G* and HF/6-31G*). Atomistic charges were derived both from Mulliken population analysis (MPA) or from fitting the charges to the molecular electrostatic potentials (MEP) (ESPFIT), as well as using MFPs from ab initio calculations directly mapped onto the CoMFA grid points, Kroemer et al.

Download PDF sample

3D QSAR in Drug Design: Volume 3: Recent Advances (Three-Dimensional Quantitative Structure Activity Relationships, Volume 3) by Hugo Kubinyi, Gerd Folkers, Yvonne C. Martin


by Edward
4.2

Rated 4.69 of 5 – based on 24 votes