FRED Fast Rigid Exhaustive Docking

Previous: 3.3 PVM Up: FRED Fast Rigid Exhaustive Next: 4.1 Input

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4. Theory

• 4.1 Input
• 4.2 Docking
  • 4.2.1 Exhaustive Docking
    • 4.2.1.1 Enumerate all possible posess
    • 4.2.1.2 Inner and Outer Contour Filter
    • 4.2.1.3 User defined constraint filter
    • 4.2.1.4 Ranking
  • 4.2.2 Optimization
  • 4.2.3 Consensus Structure
  • 4.2.4 Force Field Refinement
• 4.3 Scoring
  • 4.3.1 Overview
  • 4.3.2 Shapegauss
    • 4.3.2.1 Reference
    • 4.3.2.2 Typing
    • 4.3.2.3 Components
    • 4.3.2.4 Description
  • 4.3.3 PLP
    • 4.3.3.1 Reference
    • 4.3.3.2 Typing
    • 4.3.3.3 Components
    • 4.3.3.4 Description
  • 4.3.4 Chemgauss2
    • 4.3.4.1 Overview
    • 4.3.4.2 Typing
    • 4.3.4.3 Components
    • 4.3.4.4 Description
  • 4.3.5 Chemgauss3
    • 4.3.5.1 Typing
    • 4.3.5.2 Components
    • 4.3.5.3 Description
  • 4.3.6 Chemscore
    • 4.3.6.1 Reference
    • 4.3.6.2 Typing
    • 4.3.6.3 Components
    • 4.3.6.4 Description
  • 4.3.7 OEChemscore
  • 4.3.8 Screenscore
    • 4.3.8.1 Reference
    • 4.3.8.2 Typing
    • 4.3.8.3 Components
  • 4.3.9 Zapbind
    • 4.3.9.1 Reference
    • 4.3.9.2 Typing
    • 4.3.9.3 Components
    • 4.3.9.4 Description
  • 4.3.10 CGO
    • 4.3.10.1 Typing
    • 4.3.10.2 Components
    • 4.3.10.3 Description
  • 4.3.11 CGT
  • 4.3.12 Multiple Active Site Correction
• 4.4 Output
  • 4.4.1 Docked molecules
  • 4.4.2 Undocked molecules

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				FRED Fast Rigid Exhaustive Docking

Previous: 3.3 PVM Up: FRED Fast Rigid Exhaustive Next: 4.1 Input

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Documentation released on 7 April 2009.