Lead Discovery & Optimization for Efficacy, PK, & Safety

week 1

• actives, hits, leads, and clinical compounds

• screening drug space for biological activity

• types of screening libraries

• hit confirmation and hit validation

• drug-target binding

week 2

• pharmacophore determination

• lead selection

• lead optimization

• lead-like vs. drug-like

• properties, metrics, and parameters

week 3

• x-ray crystallography and cocrystals

• structural changes for lead optimization

• matched pair analysis and single point modifications

• isosteres and bioisosteres

• purity and in vivo toxicity