FILTER Database preparation Property calculation

Previous: Front Matter Up: FILTER Database preparation Property Next: 1. Introduction

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Contents

• 1. Introduction
  • 1.1 Overview
  • 1.2 History
  • 1.3 Customization
  • 1.4 Polar surface area
  • 1.5 pKa normalization
  • 1.6 LogP
  • 1.7 LogS
  • 1.8 Aggregators
  • 1.9 Lipinski and Hydrogen-Bonds
  • 1.10 Normalization
  • 1.11 Reagent Selection
  • 1.12 Pharmacokinetics
  • 1.13 Dyes
  • 1.14 Structural and Chemical features
  • 1.15 Functional Groups
  • 1.16 Accumulation of rules
  • 1.17 Additional Filters
• 2. Theory
  • 2.1 The Rant!
  • 2.2 Filtering Principles
  • 2.3 Variations of Filtering
• 3. Usage
  • 3.1 Command Line Interface
    • 3.1.1 Required Parameters
    • 3.1.2 Molecular File Formats
    • 3.1.3 Optional Parameters
  • 3.2 Example executions
• 4. The Param File
• 5. The Filter Files
  • 5.1 Filter file format
    • 5.1.1 Customizing Filters
    • 5.1.2 Physical property limits
    • 5.1.3 Elemental filters
    • 5.1.4 Functional group rules
    • 5.1.5 New rules
    • 5.1.6 Selection statements
• A. Release Notes
  • A.1 Filter 2.0
  • A.2 Filter 1.0
• B. Lead-like filter
• C. Drug-like filter
• D. Example Substructure hits
• Bibliography

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				FILTER Database preparation Property calculation

Previous: Front Matter Up: FILTER Database preparation Property Next: 1. Introduction

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Documentation released on 31 January 2007.