Basic Concepts (cont.)

• Parameters/metrics/descriptors

• continuous, discrete, categorical

• Structural Descriptors Property Descriptors

• • topological indices • log P

• • molecular fingerprints • pKa

• • atom / group / fragment counts • molecular orbital indices

• • molecular dimensions • charge (volume, area, moments) • spectroscopic data

• • distances between key groups • molecular fields (atom pairs, pharmacophores)

• composite descriptors (principal properties)

• similarity/dissimilarity metrics

Notes: