Target-specific compound selectivity for multi-target drug discovery and repurposing.

ABSTRACT: Most drug molecules modulate multiple target proteins, leading either to therapeutic effects or unwanted side effects. Such target promiscuity partly contributes to high attrition rates and leads to wasted costs and time in the current drug discovery process, and makes the assessment of compound selectivity an important factor in drug development and repurposing efforts. Traditionally, selectivity of a compound is characterized in terms of its target activity profile (wide or narrow), which can be quantified using various statistical and information theoretic metrics. Even though the existing selectivity metrics are widely used for characterizing the overall selectivity of a compound, they fall short in quantifying how selective the compound is against a particular target protein (e.g., di

SUBMITTER: Wang T 

PROVIDER: S-EPMC9549418 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature