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Pharmaceutical Book from C.H.I.P.S.

Molecular Interaction Fields
Applications in Drug Discovery and ADME Prediction
edited by Gabriele Cruciani

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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Molecular Interaction Fields
Applications in Drug Discovery and ADME Prediction
edited by Gabriele Cruciani

2006 328 pages $199.00 + shipping
Texas residents please add 6.75 % sales tax

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