Examples of Bioactivity Descriptors

• 2D descriptors (fragment screens, fingerprints)

  • limited for similarity searching (Flower, JCICS 1998, 38, 379)
    

• 3D descriptors (eg. pharmacophore pts; field-based methods)

  • conformational flexibility
  • computational cost

A

B

SAB = 0.20

(Unity; Tan)

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