Molecular modeling and prediction of bioactivity /
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| Imprint: | New York : Kluwer Academic/Plenum, c2000. |
|---|---|
| Description: | xvi, 502 p. : ill. ; 26 cm. |
| Language: | English |
| Subject: | |
| Format: | Print Book |
| URL for this record: | http://pi.lib.uchicago.edu/1001/cat/bib/4254931 |
Table of Contents:
- Overview
- Strategies for Molecular Design Beyond the Millennium
- New Developments and Applications of Multivariate QSAR
- Multivariate Design and Modelling in QSAR, Combinatorial Chemistry, and Bioinformatics
- QSAR Study of PAH Carcinogenic Activities: Test of a General Model for Molecular Similarity Analysis
- Comparative Molecular Field Analysis of Aminopyridazine Acetylcholinesterase Inhibitors
- The Influence of Structure Representation on QSAR Modelling
- The Constrained Principal Property (CPP) Space in QSAR--Directional and Non-Directional Modelling Approaches
- The Future of 3D-QSAR
- Handling Information from 3D Grid Maps for QSAR Studies
- Gaussian-Based Approaches to Protein-Structure Similarity
- Molecular Field-Derived Descriptors for the Multivariate Modeling of Pharmacokinetic Data
- Validating Novel QSAR Descriptors for Use in Diversity Analysis
- Prediction of Ligand-Protein Binding
- Structural and Energetic Aspects of Protein-Ligand Binding in Drug Design
- Use of MD-Derived Shape Descriptors as a Novel Way to Predict the in Vivo Activity of Flexible Molecules: The Case of New Immunosuppressive Peptides
- A View on Affinity and Selectivity of Nonpeptidic Matrix Metalloproteinase Inhibitors from the Perspective of Ligands and Target
- On the Use of SCRF Methods in Drug Design Studies
- 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
- Pharmacophore Development for the interaction of Cytochrome P450 1A2 with Its Substrates and Inhibitors
- Computational Aspects of Molecular Diversity and Combinatorial Libraries
- Analysis of Large, High-Throughput Screening Data Using Recursive Partitioning
- 3D Structure Descriptors for Biological Activity
- Fragment-Based Screening of Ligand Databases
- The Computer Simulation of High Throughput Screening of Bioactive Molecules
- Affinity and Efficacy Models of G-Protein Coupled Receptors
- 5-HT[subscript 1A] Receptors Mapping by Conformational Analysis (2D NOESY/MM) and "THREE WAY MODELLING" (HASL, CoMFA, PARM)
- Design and Activity Estimation of a New Class of Analgesics
- Unified Pharmacophoric Model for Cannabinoids and Aminoalkylindoles
- Chemometric Detection of Binding Sites of 7TM Receptors
- New Methods in Drug Discovery
- SpecMat: Spectra as Molecular Descriptors for the Prediction of Biological Activity
- Hydrogen Bond Contributions to Properties and Activities of Chemicals and Drugs
- Modeling of Membrane Penetration
- Predicting Peptide Absorption
- Physicochemical High Throughput Screening (pC-HTS): Determination of Membrane Permeability, Partitioning and Solubility
- Understanding and Estimating Membrane/Water Partition Coefficients: Approaches to Derive Quantitative Structure Property Relationships
- Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure
- Poster Presentations
- New Developments and Applications of Multivariate QSAR
- Free-Wilson-Type QSAR Analyses Using Linear and Nonlinear Regression Techniques
- QSAR Studies of Picrodendrins and Related Terpenoids--Structural Differences between Antagonist Binding Sites on GABA Receptors of Insects and Mammals
- Molecular Lipophilicity Descriptors: A Multivariate Analysis
- World Wide Web-Based Calculation of Substituent Parameters for QSAR Studies
- COMBINE and Free-Wilson QSAR Analysis of Nuclear Receptor-DNA Binding
- QSAR Model Validation
- QSPR Prediction of Henry's Law Constant: Improved Correlation with New Parameters
- QSAR of a Series of Carnitine Acetyl Transferase (CAT) Substrates
- "Classical" and Quantum Mechanical Descriptors for Phenolic Inhibition of Bacterial Growth
- Hydrogen Bond Acceptor and Donor Factors, C[subscript a] and C[subscript d]: New QSAR Descriptors
- Development and Validation of a Novel Variable Selection Technique with Application to QSAR Studies
- QSAR Studies of Environmental Estrogens
- Quantitative Structure-Activity Relationship of Antimutagenic Benzalacetones and Related Compounds
- Multivariate Regression Excels Neural Networks, Genetic Algorithm and Partial Least-Squares in QSAR Modeling
- Structure-Activity Relationships of Nitrofuran Derivatives with Antibacterial Activity
- QSAR Approach for the Selection of Congeneric Compounds with Similar Toxicological Modes of Action
- Strategies for Selection of Test Compounds in Structure-Affinity Modelling of Active Carbon Adsorption Performance: A Multivariate Approach
- Design and QSAR of Dihydropyrazolo[4,3-c]Quinolinones as PDE4 Inhibitors
- QSAR Based on Biological Microcalorimetry: On the Study of the Interaction between Hydrazides and Escherichia coli and Saccharomyces cerevisiae
- Cinnoline Analogs of Quinolones: Structural Consequences of the N Atom Introduction in the Position 2
- Joint Continuum Regression for Analysis of Multiple Responses
- Putative Pharmacophores for Flexible Pyrethroid Insecticides
- Predicting Maximum Bioactivity of Dihydrofolate Reductase Inhibitors
- Evaluation of Carcinogenicity of the Elements by Using Nonlinear Mapping
- The Future of 3D-QSAR
- Partition Coefficients of Binary Mixtures of Chemicals: Possibility for the QSAR Analysis
- A CoMFA Study on Antileishmaniasis Bisamidines
- Antileishmanial Chalcones: Statistical Design and 3D-QSAR Analysis
- Chemical Function Based Alignment Generation for 3D QSAR of Highly Flexible Platelet Aggregation Inhibitors
- 3D QSAR on Mutagenic Heterocyclic Amines That are Substrates of Cytochrome P450 1A2
- Application of 4D-QSAR Analysis to a Set of Prostaglandin, PGF[subscript 2][alpha], Analogs
- Determination of the Cholecalciferol-Lipid Complex Using a Combination of Comparative Modelling and NMR Spectroscopy
- Comparative Binding Energy (COMBINE) Analysis on a Series of Glycogen Phosphorylase Inhibitors: Comparison with GRID/GOLPE Models
- EVA QSAR: Development of Models with Enhanced Predictivity (EVA_GA)
- 3D-QSAR, GRID Descriptors and Chemometric Tools in the Development of Selective Antagonists of Muscarinic Receptor
- Small Cyclic Peptide SAR Study Using APEX-3D System: Somatostatin Receptor Type 2 (SSTR2) Specific Pharmacophores
- 3D Quantitative Structure-Activity Relationship (CoMFA) Study of Heterocyclic Arylpiperazine Derivatives with 5-HT[subscript 1A] Activity
- Molecular Similarity Analysis and 3D-QSAR of Neonicotinoid Insecticides
- 3D-SAR Studies on a Series of Sulfonate Dyes as Protection Agents against [beta]-amyloid Induced in Vitro Neurotoxicity
- A New Molecular Structure Representation: Spectral Weighted Molecular (SWM) Signals and Spectral Weighted Invariant Molecular (SWIM) Descriptors
- 3D QSAR of Prolyl 4-Hydroxylase Inhibitors
- Aromatase Inhibitors: Comparison between a CoMFA Model and the Enzyme Active Site
- Imidazoline Receptor Ligands--Molecular Modeling and 3D-QSAR CoMFA
- Prediction of Ligand-Protein Binding
- Reversible Inhibition of MAO-A and B by Diazoheterocyclic Compounds: Development of QSAR/CoMFA Models
- Modelling of the 5-HT[subscript 2A] Receptor and Its Ligand Complexes
- Towards the Understanding of Species Selectivity and Resistance of Antimalarial DHFR Inhibitors
- Modeling of Suramin-TNF[alpha] Interactions
- De Novo Design of Inhibitors of Protein Tyrosine Kinase pp60[superscript c-src]
- Elucidation of Active Conformations of Drugs Using Conformer Sampling by Molecular Dynamics Calculations and Molecular Overlay
- Differences in Agonist Binding Pattern for the GABA[subscript A] and the AMPA Receptors Illustrated by High-Level ab Initio Calculations
- Stabilization of the Ammonium-Carboxylate Ion-Pair by an Aromatic Ring
- Structural Requirements for Binding to Cannabinoid Receptors
- Design, Synthesis, and Testing of Novel Inhibitors of Cell Adhesion
- Conformational Analysis and Pharmacophore Identification of Potential Drugs for Osteoporosis
- Molecular Modelling Study of DNA Adducts of BBR3464: A New Phase I Clinical Agent
- Prediction of Activity for a Set of Flavonoids against HIV-1 Integrase
- Structure-Based Discovery of Inhibitors of an Essential Purine Salvage Enzyme in Tritrichomonas foetus
- A 3D-Pharmacophore Model for Dopamine D[superscript 4] Receptor Antagonists
- Molecular Modeling and Structure-Based Design of Direct Calcineurin Inhibitors
- Conformational Flexibility and Receptor Interaction
- Investigating the Mimetic Potential of [beta]-Turn Mimetics
- Conformational Aspects of the Interaction of New 2,4-Dihydroxyacetophenone Derivatives with Leukotriene Receptors
- Conformational Studies of Poly(Methylidene Malonate 2.1.2)
- A Peptidic Binding Site Model for PDE 4 Inhibitors
- Molecular Dynamics Simulations of the Binding of GnRH to a Model GnRH Receptor
- Analysis of Affinities of Penicillins for a Class C [beta]-Lactamase by Molecular Dynamics Simulations
- Theoretical Approaches for Rational Design of Proteins
- Amisulpride, Sultopride, and Sulpiride: Comparison of Conformational and Physico-Chemical Properties
- Entropic Trapping: Its Possible Role in Biochemical Systems
- Structural Requirements to Obtain Potent CAXX Mimic p21-Ras-Farnesyltransferase Inhibitors
- Hydrogen-Bonding Hotspots as an Aid for Site-Directed Drug Design
- Superposition of Flexible Ligands to Predict Positions of Receptor Hydrogen-Bonding Atoms
- Comparative Molecular Field Analysis of Multidrug Resistance Modifiers
- Pharmacophore Model of Endothelin Antagonists
- The Electron-Topological Method (ETM): Its Further Development and Use in the Problems of SAR Study
- Computational Aspects of Molecular Diversity and Combinatorial Libraries
- Moldivs--A New Program for Molecular Similarity and Diversity Calculations
- Easy Does It: Reducing Complexity in Ligand-Protein Docking
- Study of the Molecular Similarity among Three HIV Reverse Transcriptase Inhibitors in Order to Validate GAGS, a Genetic Algorithm for Graph Similarity Search
- A Decision Tree Learning Approach for the Classification and Analysis of High-Throughput Screening Data
- Affinity and Efficacy Models of G-Protein Coupled Receptors
- Application of PARM to Constructing and Comparing 5-HT[subscript 1A] and [alpha][subscript 1] Receptor Models
- A Novel Computational Method for Predicting the Transmembranal Structure of G-Protein Coupled Anaphylatoxin Receptors, C5AR and C3AR
- Receptor-Based Molecular Diversity: Analysis of HIV Protease Inhibitors
- Application of Self-Organizing Neural Networks with Active Neurons for QSAR Studies
- Application of Artificial Neural Networks in QSAR of a New Model of Phenylpiperazine Derivatives with Affinity for 5-HT[subscript 1A] and [alpha][subscript 1] Receptors: A Comparison of ANN Models
- Atypical Antipsychotics: Modelling and QSAR
- New Methods in Drug Discovery
- Genetic Algorithms: Results Too Good To Be True?
- Property Patches in GPCRs: A Multivariate Study
- A Stochastic Method for the Positioning of Protons in X-Ray Structures of Biomolecules
- Molecular Field Topology Analysis (MFTA) as the Basis for Molecular Design
- Rank Distance Clustering--A New Method for the Analysis of Embedded Activity Data
- The Application of Machine Learning Algorithms to Detect Chemical Properties Responsible for Carcinogenicity
- Study of Geometrical/Electronic Structures--Carcinogenic Potency Relationship with Counterpropagation Neural Networks
- Combining Molecular Modelling with the Use of Artificial Neural Networks as an Approach to Predicting Substituent Constants and Bioactivity
- Application of Neural Networks for Calculating Partition Coefficient Based on Atom-Type Electrotopological State Indices
- Variable Selection in the Cascade-Correlation Learning Architecture
- Chemical Fingerprints Containing Biological and Other Non-Structural Data
- Rodent Tumor Profiles Induced by 536 Chemical Carcinogens: An Information Intense Analysis
- Comparison of Several Ligands for the 5-HT[subscript 1D] Receptor Using the Kohonen Self-Organizing-Maps Technique
- Binding Energy Studies on the Interaction between Berenil Derivatives and Thrombin and the B-DNA Dodecamer D(CGCGAATTCGCG)[subscript 2]
- A Comparison of ab Initio, Semi-Empirical, and Molecular Mechanics Approaches to Compute Molecular Geometries and Electrostatic Descriptors of Heteroatomic Ring Fragments Observed in Drug Molecules
- Elaboration of an Interaction Model between Zolpidem and the [omega][subscript 1] Modulatory Site of GABA[subscript A] Receptor Using Site-Directed Mutagenesis
- Modeling of Membrane Penetration
- Slipper--A New Program for Water Solubility, Lipophilicity, and Permeability Prediction
- Correlation of Intestinal Drug Permeability in Humans (in Vivo) with Experimentally and Theoretically Derived Parameters
- 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
- Determination of Accurate Thermodynamics of Binding for Proteinase-Inhibitor Interactions
- Author Index
- Subject Index
