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The interaction between pharmacokinetics, toxicity, and potency is crucial for effective drugs. The pharmacokinetic profile of a compound defines its absorption, distribution, metabolism, and excretion (ADME) properties. While optimal binding properties of a new drug to the therapeutic target are crucial, ensuring that it can reach the target site in sufficient concentrations to produce the physiological effect safely is essential for the introduction into the clinic. Appreciation of the importance of ADMET properties has led to their consideration in early stage drug development, leading to a significant reduction in the number of compounds that failed in clinical trials due to poor ADMET properties (Merlot, 2010; Eddershaw et al., 2000; Li, 2001; Lin et al., 2003; Thompson, 2000).
(Merlot, 2010) Computational toxicology--a tool for early safety evaluation. Drug Discov Today.
(Eddershaw et al., 2000) ADME/PK as part of a rational approach to drug discovery. Drug Discov Today.
(Li, 2001) Screening for human ADME/Tox drug properties in drug discovery. Drug Discov Today.
(Lin et al., 2003) The role of absorption, distribution, metabolism, excretion and toxicity in drug discovery. Curr Top Med Chem.
(Thompson, 2000) Early ADME in support of drug discovery: the role of metabolic stability studies. Curr Drug Metab.
(Pires et al., 2015) pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures. J Med Chem.