Dyslexia in Practice: A Guide for Teachers

Front Matter....Pages i-xvi
Front Matter....Pages 1-1
Strategies for Molecular Design Beyond the Millennium....Pages 3-23
Front Matter....Pages 25-25
Multivariate Design and Modelling in QSAR, Combinatorial Chemistry, and Bioinformatics....Pages 27-45
QSAR Study of PAH Carcinogenic Activities: Test of a General Model for Molecular Similarity Analysis....Pages 47-52
Comparative Molecular Field Analysis of Aminopyridazine Acetylcholinesterase Inhibitors....Pages 53-58
The Influence of Structure Representation on QSAR Modelling....Pages 59-64
The Constrained Principal Property (CPP) Space in QSAR — Directional and Non-Directional Modelling Approaches....Pages 65-70
Front Matter....Pages 71-71
Handling Information from 3D Grid Maps for QSAR Studies....Pages 73-81
Gaussian-Based Approaches to Protein-Structure Similarity....Pages 83-88
Molecular Field-Derived Descriptors for the Multivariate Modeling of Pharmacokinetic Data....Pages 89-94
Validating Novel QSAR Descriptors for Use in Diversity Analysis....Pages 95-100
Front Matter....Pages 101-101
Structural and Energetic Aspects of Protein-Ligand Binding in Drug Design....Pages 103-110
Use of MD-Derived Shape Descriptors as a Novel Way to Predict the in Vivo Activity of Flexible Molecules....Pages 111-121
A View on Affinity and Selectivity of Nonpeptidic Matrix Metalloproteinase Inhibitors from the Perspective of Ligands and Target....Pages 123-128
On the Use of SCRF Methods in Drug Design Studies....Pages 129-134
3D-QSAR Study of 1,4-Dihydropyridines Reveals Distinct Molecular Requirements of Their Binding Site in the Resting and the Inactivated State of Voltage-Gated Calcium Channels....Pages 135-140
Pharmacophore Development for the Interaction of Cytochrome P450 1A2 with Its Substrates and Inhibitors....Pages 141-146
Front Matter....Pages 147-147
Analysis of a Large, High-Throughput Screening Data Using Recursive Partitioning....Pages 149-156
3D Structure Descriptors for Biological Activity....Pages 157-168
Fragment-Based Screening of Ligand Databases....Pages 169-174
The Computer Simulation of High Throughput Screening of Bioactive Molecules....Pages 175-180
Front Matter....Pages 181-181
5-HT 1A Receptors Mapping by Conformational Analysis (2D NOESY/MM) and “Three Way Modelling” (HASL, CoMFA, PARM)....Pages 183-194
Design and Activity Estimation of a New Class of Analgesics....Pages 195-200
Unified Pharmacophoric Model for Cannabinoids and Aminoalkylindoles....Pages 201-206
Chemometric Detection of Binding Sites of 7TM Receptors....Pages 207-212
Front Matter....Pages 213-213
Specmat: Spectra as Molecular Descriptors for the Prediction of Biological Activity....Pages 215-220
Hydrogen Bond Contributions to Properties and Activities of Chemicals and Drugs....Pages 221-227
Front Matter....Pages 229-229
Predicting Peptide Absorption....Pages 231-236
Physicochemical High Throughput Screening (pC-HTS): Determination of Membrane Permeability, Partitioning and Solubility....Pages 237-243
Understanding and Estimating Membrane/Water Partition Coefficients: Approaches to Derive Quantitative Structure Property Relationships....Pages 245-248
Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure....Pages 249-255
Front Matter....Pages 257-257
Free-Wilson-Type QSAR Analyses Using Linear and Nonlinear Regression Techniques....Pages 261-262
QSAR Studies of Picrodendrins and Related Terpenoids — Structural Differences Between Antagonist Binding Sites on GABA Receptors of Insects and Mammals....Pages 263-264
Molecular lipophilicity descriptors: a multivariate analysis....Pages 265-266
World Wide Web-Based Calculation of Substituent Parameters for QSAR Studies....Pages 267-268
Combine and Free-Wilson QSAR Analysis of Nuclear Receptor-DNA Binding....Pages 269-270
QSAR Model Validation....Pages 271-272
QSPR Prediction of Henry’s Law Constant: Improved Correlation with New Parameters....Pages 273-274
QSAR of a Series of Carnitine Acetyl Transferase (CAT) Substrates....Pages 275-276
“Classical” and Quantum Mechanical Descriptors for Phenolic Inhibition of Bacterial Growth....Pages 277-279
Hydrogen Bond Acceptor and Donor Factors, C a and C d : New QSAR Descriptors....Pages 280-281
Front Matter....Pages 257-257
Development and Validation of a Novel Variable Selection Technique with Application to QSAR Studies....Pages 282-283
Qsar Studies of Environmental Estrogens....Pages 284-285
Quantitative Structure-Activity Relationship of Antimutagenic Benzalacetones and Related Compounds....Pages 286-287
Multivariate Regression Excels Neural Networks, Genetic Algorithm and Partial Least-Squaresin Qsar Modeling....Pages 288-289
Structure — Activity Relationships of Nitrofuran Derivatives with Antibacterial Activity....Pages 290-291
QSAR Approach for the Selection of Congeneric Compounds with Similar Toxicological Modes of Action....Pages 292-292
Strategies for Selection of Test Compounds in Structure-Affinity Modelling of Active Carbon Adsorption Performance: A Multivariate Approach....Pages 293-294
Design and QSAR of Dihydropyrazolo[4,3-c]Quinolinones as PDE4 Inhibitors....Pages 295-296
QSAR Based on Biological Microcalorimetry....Pages 297-298
Cinnoline Analogs of Quinolones: Structural Consequences of the N Atom Introduction in the Position 2....Pages 299-300
Joint Continuum Regression for Analysis of Multiple Responses....Pages 301-302
Putative Pharmacophores for Flexible Pyrethroid Insecticides....Pages 303-304
Predicting Maximum Bioactivity of Dihydrofolate Reductase Inhibitors....Pages 305-306
Evaluation of Carcinogenicity of the Elements by Using Nonlinear Mapping....Pages 307-308
Partition Coefficients of Binary Mixtures of Chemicals: Possibility for the QSAR Analysis....Pages 311-313
A CoMFA study on antileishmaniasis bisamidines....Pages 314-315
Antileishmanial Chalcones: Statistical Design and 3D-QSAR Analysis....Pages 316-317
Chemical Function Based Alignment Generation for 3D QSAR of Highly Flexible Platelet Aggregation Inhibitors....Pages 318-320
3D QSAR on Mutagenic Heterocyclic Amines That are Substrates of Cytochrome P450 1A2....Pages 321-322
Application of 4D-QSAR Analysis to a Set of Prostaglandin, PGF 2 α, Analogs....Pages 323-324
Front Matter....Pages 257-257
Determination of the Cholecalciferol-Lipidcomplex Using a Combination of Comparative Modelling and NMR Spectroscopy....Pages 325-328
Comparative Binding Energy (Combine) Analysis on a Series of Glycogen Phosphorylase Inhibitors. Comparison with Grid/Golpe Models....Pages 329-330
EVA QSAR: Development of Models with Enhanced Predictivity (EVA_GA)....Pages 331-333
3D-QSAR, GRID Descriptors and Chemometric Tools in the Development of Selective Antagonists of Muscarinic Receptor....Pages 334-335
Small Cyclic Peptide Sar Study Using Apex-3D System: Somatostatin Receptor Type 2 ( SSTR2 ) Specific Pharmacophores....Pages 336-337
3D Quantitative Structure-Activity Relationship (COMFA) Study of Heterocyclic Arylpiperazine Derivatives with 5-HT 1A Activity....Pages 338-339
Molecular Similarity Analysis and 3D-QSAR of Neonicotinoid Insecticides....Pages 340-341
3D-SAR Studies on a Series of Sulfonate Dyes as Protection Agents Against β-Amyloid Induced in Vitro Neurotoxicity....Pages 342-343
A New Molecular Structure Representation: Spectral Weighted Molecular (SWM) Signals and Spectral Weighted Invariant Molecular (SWIM) Descriptors....Pages 344-344
3D QSAR of Prolyl 4-Hydroxylase Inhibitors....Pages 345-346
Aromatase Inhibitors: Comparison between a CoMFA Model and the Enzyme Active Site....Pages 347-348
Imidazoline Receptor Ligands — Molecular Modeling and 3D-QSAR CoMFA....Pages 349-350
Reversible Inhibition of MAO-A and B by Diazoheterocyclic Compounds: Development of QSAR/CoMFA Models....Pages 353-354
Modelling of the 5-HT 2A Receptor and Its Ligand Complexes....Pages 355-356
Towards the Understanding of Species Selectivity and Resistance of Antimalarial DHFR Inhibitors....Pages 357-358
Modeling of Suramin-TNFα Interactions....Pages 359-360
De Novo Design of Inhibitors of Protein Tyrosine Kinase pp60 c-src ....Pages 361-362
Elucidation of Active Conformations of Drugs Using Conformer Sampling by Molecular Dynamics Calculations and Molecular Overlay....Pages 363-364
Differences in Agonist Binding Pattern for the GABA A and the AMPA Receptors Illustrated by High-Level AB Initio Calculations....Pages 365-366
Stabilization of the Ammonium-Carboxylate Ion-Pair by an Aromatic Ring....Pages 367-368
Front Matter....Pages 257-257
Structural Requirements for Binding to Cannabinoid Receptors....Pages 369-370
Design, Synthesis and Testing of Novel Inhibitors of Cell Adhesion....Pages 371-372
Conformational Analysis and Pharmacophore Identification of Potential Drugs for Osteoporosis....Pages 373-374
Molecular Modelling of DNA Adducts of BBR3464: A New Phase I Clinical Agent....Pages 375-376
Prediction of Activity for a Set of Flavonoids Against HIV-1 Integrase....Pages 377-379
Structure-Based Discovery of Inhibitors of an Essential Purine Salvage Enzyme in Tritrichomonas Foetus ....Pages 380-381
A 3D-Pharmacophore Model for Dopamine D 4 Receptor Antagonists....Pages 382-383
Molecular Modeling and Structure-Based Design of Direct Calcineurin Inhibitors....Pages 384-385
Conformational Flexibility and Receptor Interaction....Pages 386-387
Investigating the Mimetic Potential of β-Turn Mimetics....Pages 388-389
Conformational Aspects of the Interaction of New 2,4-Dihydroxyacetophenone Derivatives with Leukotriene Receptors....Pages 390-392
Conformational Studies of Poly(Methylidene Malonate 2.1.2)....Pages 393-394
A Peptidic Binding Site Model for PDE 4 Inhibitors....Pages 395-396
Molecular Dynamics Simulations of the Binding of a GnRH Agonist to a Model GnRH Receptor....Pages 397-398
Analysis of Affinities of Penicillins for a Class C β-Lactamase by Molecular Dynamics Simulations....Pages 399-400
Theoretical Approaches for Rational Design of Proteins....Pages 401-403
Amisulpride, Sultopride and Sulpiride: Comparison of Conformational and Physico-Chemical Properties....Pages 404-405
Entropic Trapping: Its Possible Role in Biochemical Systems....Pages 406-407
Structural Requirements to Obtain Potent CAXX Mimic P21-Ras-Farnesyltransferase Inhibitors....Pages 408-409
Hydrogen-Bonding Hotspots as an Aid for Site-Directed Drug Design....Pages 410-411
Front Matter....Pages 257-257
Superposition of Flexible Ligands to Predict Positions of Receptor Hydrogen-Bonding Atoms....Pages 412-413
Comparative Molecular Field Analysis of Multidrug Resistance Modifiers....Pages 414-415
Pharmacophore Model of Endothelin Antagonists....Pages 416-417
The Electron-Topological Method (ETM): Its Further Development and Use in the Problems of SAR Study....Pages 418-419
Moldivs — A New Program for Molecular Similarity and Diversity Calculations....Pages 423-424
Easy Does It: Reducing Complexity in Ligand-Protein Docking....Pages 425-426
Study of the Molecular Similarity among Three HIV Reverse Transcriptase Inhibitors in Order to Validate GAGS, a Genetic Algorithm for Graph Similarity Search....Pages 427-428
A Decision Tree Learning Approach for the Classification and Analysis of High-Throughput Screening Data....Pages 429-430
Application of PARM to Constructing and Comparing 5-HT 1A and α 1 Receptor Models....Pages 433-439
A Novel Computational Method for Predicting the Transmembranal Structure of G-Protein Coupled Anaphylatoxin Receptors, C5aR and C3aR....Pages 440-441
Receptor-Based Molecular Diversity: Analysis of HIV Protease Inhibitors....Pages 442-443
Application of Self-Organizing Neural Networks with Active Neurons for QSAR Studies....Pages 444-445
Application of Artificial Neural Networks in QSAR of a New Model of Phenylpiperazine Derivatives 1 with Affinity for 5-HT 1A and α l Receptors: A Comparision of ANN Models....Pages 446-447
Atypical Antipsychotics: Modelling and QSAR....Pages 448-449
Genetic Algorithms: Results too Good to be True?....Pages 453-454
Property Patches in GPCRs: A Multivariate Study....Pages 455-457
A Stochastic Method for the Positioning of Protons in X-ray Structures of Biomolecules....Pages 458-459
Molecular Field Topology Analysis (MFTA) as the Basis for Molecular Design....Pages 460-461
Rank Distance Clustering — A New Method for the Analysis of Embedded Activity Data....Pages 462-463
The Application of Machine Learning Algorithms to Detect Chemical Properties Responsible for Carcinogenicity....Pages 464-465
Front Matter....Pages 257-257
Study of Geometrical/Electronic Structures — Carcinogenic Potency Relationship with Counterpropagation Neural Networks....Pages 466-467
Combining Molecular Modelling with the Use of Artificial Neural Networks as an Approach to Predicting Substituent Constants and Bioactivity....Pages 468-469
Application of Neural Networks for Estimating Partition Coefficient Based on Atom-Type Electrotopological State Indices....Pages 470-471
Variable Selection in the Cascade-Correlation Learning Architecture....Pages 472-473
Chemical Fingerprints Containing Biological and Other Nonstructural Data....Pages 474-475
Rodent Tumor Profiles Induced by 536 Chemicals Carcinogens: An Information Intensive Analysis....Pages 476-477
Comparison of Several Ligands for the 5-HT 1D Receptor Using the Kohonen Self-Organizing-Maps Technique....Pages 478-479
Binding Energy Studies on the Interaction between Berenil Derivatives and Thrombin and the B-DNA Dodecamer D(CGCGAATTCGCG) 2 ....Pages 480-481
A Comparison of AB Initio , Semi-Empirical, and Molecular Mechanics Approaches to Compute Molecular Geometries and Electrostatic Descriptors of Heteroatomic Ring Fragments Observed in Drugs Molecules....Pages 482-483
Elaboration of an Interaction Model Between Zolpidem and the ω 1 Modulatory Site of GABA A Receptor Using Site-Directed Mutagenesis....Pages 484-485
SLIPPER — A New Program for Water Solubility, Lipophilicity and Permeability Prediction....Pages 489-490
Correlation of Intestinal Drug Permeability in Humans ( In Vivo ) with Experimentally and Theoretically Derived Parameters....Pages 491-492
A Critical Appraisal of logP Calculation Procedures Using Experimental Octanol-Water and Cyclohexane-Water Partition Coefficients and HPLC Capacity Factors for a Series of Indole Containing Derivatives of 1,3,4-Thiadiazole and 1,2,4-Triazole....Pages 493-494
Determination of Accurate Thermodynamics of Binding for Proteinase-Inhibitor Interactions....Pages 495-496
Back Matter....Pages 497-502