3D QSAR in Drug Design: Volume 1: Theory Methods and Applications (Google eBook)
Springer, Dec 31, 1993 - Science - 759 pages
Progress in medicinal chemistry and in drug design depends on our ability to understand the interactions of drugs with their biological targets. Classical QSAR studies describe biological activity in terms of physicochemical properties of substituents in certain positions of the drug molecules.
The purpose of this book is twofold: On the one hand, both the novice and the experienced user will be introduced to the theory and application of 3D QSAR analyses, and on the other, a comprehensive overview of the scope and limitations of these methods is given. The detailed discussion of the present state of the art should enable scientists to further develop and improve these powerful new tools.
The greater part of the book is dedicated to the theoretical background of 3D QSAR and to a discussion of CoMFA applications. In addition, various other 3D QSAR approaches and some CoMFA-related methods are described in detail. Thus, the book should be valuable for medicinal, agricultural and theoretical chemists, biochemists and biologists, as well as for other scientists interested in drug design. Its content, starting at a very elementary level and proceeding to the latest methodological results, the strengths and limitations of 3D QSAR approaches, makes the book also appropriate as a text for teaching and for graduate student courses.
Generation and Use in 3D Searching
BindingSite Modeling of Unknown Receptors
ComputerAssisted Pharmacophore Identification
Structural Alignment of Molecules
ThreeDimensional Receptor Modelling Using Distance Geometry and Voronoi Polyhedra
The Hypothetical ActiveSite Lattice
The Developing Practice of Comparative Molecular Field Analysis
Molecular Interaction Fields
PLS Partial LeastSquares Projections to Latent Structures
Variable Selection in PLS Analysis
Molecular Superposition for Rational Drug Design
Multiple Binding Modes
QSAR and Molecular Graphics
Advances in Molecular Shape Analysis
MTD and Hyperstructure Approaches
Binding Site Models
Minireceptors and Pseudoreceptors
Molecular Modelling of G ProteinCoupled Receptors
Steroid Receptor Models
Scope and Limitations
Comparison of Classical and 3D QSAR
A Case Study
Applications of CoMFA and Related 3D QSAR Approaches
CoMFADerived Substituent Descriptors for StructureProperty Correlations
Recommendations for CoMFA Studies and 3D QSAR Publications
Practical Problems in PLS Analyses
Algorithms for Robotic Motion and Manipulation: Wafr 1996
Jean-Paul Laumond,Mark H. Overmars
No preview available - 1997
Practical Application of Computer-Aided Drug Design
Paul S. Charifson
No preview available - 1997
3D QSAR in Drug Design · Volume 2: Ligand-Protein Interactions and ...
3D QSAR in Drug Design · Volume 2: Ligand-Protein Interactions and Molecular Similarity - Springer - 9780792347903 - 1998.
ingentaconnect QSAR and 3D QSAR in drug design Part 2 ...
QSAR and 3D QSAR in drug design Part 2: applications and problems. Author: Kubinyi H. Source: Drug Discovery Today, Volume 2, Number 12, December 1997 , pp. ...
www.ingentaconnect.com/ content/ els/ 13596446/ 1997/ 00000002/ 00000012/ art01084;jsessionid=slbdq8o3r2vb.alice?format=print
3D QSAR in Drug Design. Kubinyi; Folkers; Martin (Eds.) Computer Applications in Chemistry. Access in Nanoporous Materials. Pinnavaia; Thorpe (Eds.) ...
www.benran.ru/ e_books/ chem.htm
Hugo Kubinyi, Books and Scientific Publications
 H. Kubinyi Similarity and Dissimilarity - A Medicinal Chemist's View, in: 3D QSAR in Drug Design. Volume II. Ligand-Protein Interactions and Molecular ...
QSAR and 3D QSAR in drug. design. Part 1: methodology. Hugo Kubinyi. Classical QSAR methods describe structure-activity ...
linkinghub.elsevier.com/ retrieve/ pii/ S1359644697010799
in 3D QSAR in Drug Design. Gabriele Cruciani, Sergio Clementi and Massimo Baroni. Hugo Kubinyi (ed.). ESCOM. Leiden, 1993: pp 551-564. ...
APEX-3D Expert System for Drug Design
Golender, ve; Vorpagel er In: 3D QSAR in Drug Design: Theory, Methods and Applications,. Kubinyi H. (Ed.), ESCOM, Leiden, 1993, pg. 137-149. ...
www.netsci.org/ Science/ Compchem/ feature09.html
3D QSAR: Current State, Scope, and Limitations
3D QSAR in drug design: Vol. 3, Kluwer Academic Publishers, Dordrecht, ..... Böhm, H.-J., Ligand design, In H. Kubinyi (Ed.) 3D QSAR in drug design: theory, ...
www.springerlink.com/ index/ n5022p6517m13n38.pdf
Neural networks and genetic algorithms in drug design
In 3D QSAR in Drug Design (Kubinyi, H. et al.,eds) (Vol. 2),. pp. 273–299, Kluwer. 12 Polanski, J. andwalczak, B. (2000)The comparative molecular surface ...
chekhov.cs.vt.edu/ PAPERS/ nn_ga_drug_des.pdf
Self-organizing neural network for modeling 3D QSAR of colchicinoids
Kubinyi, H. (1997) QSAR and 3D QSAR in drug design. Part 1. Methodology. Drug Discovery. Today 2, 457-467. 18. Gasteiger, J., Li, X., Rudolph, Ch., ...
www.actabp.pl/ pdf/ 1_2000/ 37-45s.pdf