00838nam a22002411i 450099100381303970753620030922095920.0031111s1990 uik|||||||||||||||||eng 0140153691b12477187-39ule_instARCHE-051046ExLDip.to LingueitaA.t.i. Arché s.c.r.l. Pandora Sicilia s.r.l.813.54Potok, Chaim445463The gift of Asher Lev /Chaim PotokHarmondsworth :Penguin,1990369 p. ;20 cm.b1247718702-04-1413-11-03991003813039707536LE012 818.54 POT12012000125285le012-E0.00-l- 00000.i1290906313-11-03Gift of Asher Lev180923UNISALENTOle01213-11-03ma -enguik4105658nam 2200733Ia 450 991101950200332120200520144314.09786611842888978128184288612818428859783527615674352761567997835276156673527615660(CKB)1000000000552489(EBL)481384(SSID)ssj0000097642(PQKBManifestationID)11130869(PQKBTitleCode)TC0000097642(PQKBWorkID)10119879(PQKB)11699598(MiAaPQ)EBC481384(OCoLC)214281307(Perlego)2750115(EXLCZ)99100000000055248919941020d1995 uy 0engur|n|---|||||txtccrAdvanced computer-assisted techniques in drug discovery /edited by Han van de WaterbeemdWeinheim ;New York VCHc19951 online resource (367 p.)Methods and principles in medicinal chemistry ;v. 3Description based upon print version of record.9783527292486 3527292489 Includes bibliographical references and index.Advanced Computer- Assisted Techniques in Drug Discovery; Preface; A Personal Foreword; Contents; 1 Introduction; 1.1 3D QSAR; 1.2 Databases; 1.3 Progress in Multivariate Data Analysis; 1.4 Scope of this Book; References; 2 3D QSAR: The Integration of QSAR with Molecular Modeling; 2.1 Chemometrics and Molecular Modeling; 2.1.1 Introduction; 2.1.2 QSAR Methodology using Molecular Modeling and Chemometrics; 2.1.2.1 Search for the Geometric Pharmacophore; 2.1.2.2 Quantitative Correlation between Molecular Properties and Activity; 2.1.2.3 Computer Programs; 2.1.3 Illustrative Examples2.1.3.1 Amnesia-Reversal Compounds2.1.3.2 Non-Peptide Angiotensin II Receptor Antagonists; 2.1.3.3 HMG-CoA Reductase Inhibitors; 2.1.3.4 Antagonists at the 5-HT3 Receptor; 2.1.3.5 Polychlorinated Dibenzo-p-dioxins; 2.1.4 Conclusions; References; 2.2 3D QSAR Methods; 2.2.1 Introduction; 2.2.2 3D QSAR of a Series of Calcium Channel Agonists; 2.2.2.1 Molecular Alignment; 2.2.2.2 Charges; 2.2.2.3 Generating 3D Fields; 2.2.2.4 Compilation of GRID Maps; 2.2.2.5 Inclusion of Macroscopic Descriptors with 3D Field Data; 2.2.3 Statistical Analysis; 2.2.3.1 Results of the Analysis2.2.3.2 Testing the Model2.2.4 Conclusions; References; 2.3 GOLPE Philosophy and Applications in 3D QSAR; 2.3.1 Introduction; 2.3.1.1 3D Molecular Descriptors and Chemometric Tools; 2.3.1.2 Unfolding Three-way Matrices; 2.3.2 The GOLPE Philosophy; 2.3.2.1 Variable Selection; 2.3.3 Applications; 2.3.3.1 PCA on the Target Matrix; 2.3.3.2 PCA on the Probe Matrix; 2.3.3.3 PLS Analysis on the Target Matrix; 2.3.3.4 PLS on Target Matrix as a Strategy to Ascertain the Active Conformation; 2.3.3.5 GOLPE with Different 3D Descriptors; 2.3.4 Conclusions and Perspectives; References3 Rational Use of Chemical and Sequence Databases3.1 Molecular Similarity Analysis: Applications in Drug Discovery; 3.1.1 Introduction; 3.1.2 Similarity-Based Compound Selection; 3.1.2.1 Similarity Measures and Neighborhoods; 3.1.2.2 Application of 2D and 3D Similarity Measures; 3.1.2.3 Application of Dissimilarity-Based Compound Selection for Broad Screening; 3.1.3 Structure-Activity Maps (SAMs); 3.1.3.1 A Visual Analogy; 3.1.3.2 Representing Inter-Structure Distances; 3.1.3.3 Structure Maps; 3.1.3.4 Coloring a Structure Map; 3.1.4 Field-Based Similarity Methods3.1.4.1 Field-Based Similarity Measures3.1.4.2 Field-Based Molecular Superpositions; 3.1.4.3 An Example of Field-Based Fitting: Morphine and Clonidine; 3.1.5 Conclusions; References; 3.2 Clustering of Chemical Structure Databases for Compound Selection; 3.2.1 Introduction; 3.2.2 Review of Clustering Methods; 3.2.2.1 Hierarchical Clustering Methods; 3.2.2.2 Non-Hierarchical Clustering Methods; 3.2.3 Choice of Clustering Method; 3.2.3.1 Computational Requirements; 3.2.3.2 Cluster Shapes; 3.2.3.3 Comparative Studies3.2.4 Examples of the Selection of Compounds from Databases by Clustering TechniquesThe use of powerful computers has revolutionized molecular design and drug discovery. Thoroughly researched and well-structured, this comprehensive handbook covers highly effective and efficient techniques in 3D-QSAR and advanced statistical analysis. The emphasis is on showing users how to apply these methods and avoid costly and time-consuming methodical errors.Topics covered include* combination of statistical methods and molecular modeling tools* rational use of databases* advanced statistical techniques* neural networks and expert systems in molecular design<brMethods and principles in medicinal chemistry ;vv. 3.Pharmaceutical chemistryData processingDrugsDesignData processingDrugsResearchData processingQSAR (Biochemistry)Pharmaceutical chemistryData processing.DrugsDesignData processing.DrugsResearchData processing.QSAR (Biochemistry)615/.19/00285Waterbeemd Han van de860600MiAaPQMiAaPQMiAaPQBOOK9911019502003321Advanced computer-assisted techniques in drug discovery1928521UNINA