How can SHAP values help to shape metabolic stability of chemical compounds?

ABSTRACT:

Background

Computational methods support nowadays each stage of drug design campaigns. They assist not only in the process of identification of new active compounds towards particular biological target, but also help in the evaluation and optimization of their physicochemical and pharmacokinetic properties. Such features are not less important in terms of the possible turn of a compound into a future drug than its desired affinity profile towards considered proteins. In the study, we focus on metabolic stability, which determines the time that the compound can act in the organism and play its role as a drug. Due to great complexity of xenobiotic transformation pathways in the living organisms, evaluation and optimization of metabolic stability remains a big challenge.

Results

SUBMITTER: Wojtuch A 

PROVIDER: S-EPMC8477573 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature