Bioisostere Toolkit 4.2.0.1

Attention

Bioisostere TK is currently only available in C++ and Python.

• Theory
  • Theory
    • 3D Fragment similarity searching
    • Clash detection and selectivity
    • Strain energy
    • Fragment joining
    • Cyclization
    • Molecular complexity
    • Aromatic fragment comparison
    • Shape-based belief model
    • Abbott bioavailability score
    • Similarity to available compounds
    • BROOD Database Generation (CHOMP)
    • BROOD Database
  • Bioisostere How to
• Bioisostere Examples
  • Building Brood Database (CHOMP)
  • Creating Brood Query
  • Generating Brood Hits
  • Generating Brood Matches
  • Overlay between Fragments
  • Replacing a Fragment in a Molecule
  • Building and Using an External Compound Database
  • Creating Brood Query by Linking Two Molecules (Bridging)
• API
  • OEBioisostere Classes
    • OEBroodBuildOptions
    • OEBroodDBFilter
    • OEBroodDBPacket
    • OEBroodFragPrep
    • OEBroodGeneralOptions
    • OEBroodHit
    • OEBroodHitlistOptions
    • OEBroodMolBuilder
    • OEBroodOverlay
    • OEBroodOverlayBase
    • OEBroodQuery
    • OEBroodScore
    • OEBroodScoreOptions
    • OECPDDatabase
    • OEDBBuffer
    • OEDBBuilder
    • OEDBReader
    • OEDBScreenOptions
    • OEDBWriter
    • OEFragConfReader
    • OEFragmentOptions
    • OEFragOverlay
    • OEHitlistBuilder
    • OEMolPropertyOptions
    • OEIntrinsicPropOptions
    • OEExtrinsicPropOptions
  • OEBioisostere Constants
    • OEBroodBuildType
    • OEBroodScoreType
    • OEBroodStatusCode
  • OEBioisostere Functions
    • OEBioisostereGetArch
    • OEBioisostereGetLicensee
    • OEBioisostereGetPlatform
    • OEBioisostereGetRelease
    • OEBioisostereGetSite
    • OEBioisostereGetVersion
    • OEBioisostereIsLicensed
    • OECreateBroodQuery
    • OEGenerateConformers
    • OEGetBroodStatus
    • OEGetDBIndices
    • OEReadBroodQuery
    • OEWriteBroodQuery
• Release History
  • Bioisostere TK 4.2.0
    • New Features
    • Minor Bug Fixes
  • Bioisostere TK 4.1.0
    • New features
    • Major bug fixes
    • Minor bug fixes
  • Bioisostere TK 4.0.0
    • New features