Molecular Interaction Fields covers all relevant principles of the GRID force field and its applications in medicinal chemistry.

Features:

• Details 3D-QSAR, pharmacophore searches, docking studies, metabolism predictions and protein selectivity studies
• Offers a concise overview of this emerging field
• Includes a CD-ROM with the latest commercial versions of the GRID program and related software

Contents

The Basic Principles of GRID

• Philosophy and Objectives
• Priorities
• The GRID Method
• The GRID Force Field
• Nomenclature
• Calibrating the GRID Force Field
• The Output from GRID

Calculation and Application of Molecular Interaction Fields

• Calculation of MIFs
• Selected Applications of MIFs

Protein Selectivity Studies Using GRID-MIFs

• GRID Calculations and Chemometric Analysis
• Applications

FLAP: 4-Point Pharmacophore Fingerprints from GRID

• FLAP Theory
• Docking
• Structure Based Virtual Screening (SBVS)
• Ligand Based Virtual Screening (LBVS)
• Protein Similarity
• TOPP (Triplets of Pharmacophoric Points)

The Complexity of Molecular Interaction: Molecular Shape Fingerprints by the PathFinder Approach

• Background
• The PathFinder Approach

Alignment-independent Descriptors from Molecular Interaction Fields

• GRIND
• How to Interpret a GRIND-based 3D QSAR Model
• GRIND Limitations and Problems

3D-QSAR Using the GRID/GOLPE Approach

• 3D-QSAR Using the GRID/GOLPE Approach
• GRID/GOLPE Application Examples

Use of MIF-based VolSurf Descriptors in Physicochemical and Pharmacokinetic Studies

• ADME Properties and Their Prediction
• VolSurf Descriptors
• Application Examples

Molecular Interaction Fields in ADME and Safety

• GRID and MIFs
• Role of Pgp Efflux in the Absorption
• HERG Inhibition
• CYP 3A4 Inhibition

Progress in ADME Prediction Using GRID-Molecular Interaction Fields

• Introduction: ADME Field in the Drug Discovery Process
• Absorption
• Distribution
• Metabolism

Rapid ADME Filters for Lead Discovery

• The Rule of Five (Ro5) as ADME Filter
• Molecular Interaction Fields (MIFs): VolSurf
• MIF-based ADME Models
• Clinical Pharmacokinetics (PK) and Toxicological (Tox) Datasets
• VolSurf in Clinical PK Data Modeling
• ChemGPS-VolSurf (GPSVS) in Clinical PK Property Modeling
• ADME Filters: GPSVS vs. Ro5
• PENGUINS: Ultrafast ADME Filter
• Integrated ADME and Binding Affinity Predictions

GRID-Derived Molecular Interaction Fields for Predicting the Site of Metabolism in Human Cytochromes

• The Human Cytochromes P450
• CYPs Characterization using GRID Molecular Interaction Fields
• Description of the Method
• An Overview of the Most Significant Results

Index

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