Pharmacokinetic Properties and In Silico ADME Modeling in Drug Discovery

Title:Pharmacokinetic Properties and In Silico ADME Modeling in Drug Discovery

Volume: 9 Issue: 2

Author(s): Kathia M. Honorio, Tiago L. Moda and Adriano D. Andricopulo

Affiliation:

Keywords: ADME, Drug design, Medicinal chemistry, Pharmacokinetics, QSAR, QSPR

Abstract: The discovery and development of a new drug are time-consuming, difficult and expensive. This complex process has evolved from classical methods into an integration of modern technologies and innovative strategies addressed to the design of new chemical entities to treat a variety of diseases. The development of new drug candidates is often limited by initial compounds lacking reasonable chemical and biological properties for further lead optimization. Huge libraries of compounds are frequently selected for biological screening using a variety of techniques and standard models to assess potency, affinity and selectivity. In this context, it is very important to study the pharmacokinetic profile of the compounds under investigation. Recent advances have been made in the collection of data and the development of models to assess and predict pharmacokinetic properties (ADME - absorption, distribution, metabolism and excretion) of bioactive compounds in the early stages of drug discovery projects. This paper provides a brief perspective on the evolution of in silico ADME tools, addressing challenges, limitations, and opportunities in medicinal chemistry.

Cite this article as:

M. Honorio Kathia, L. Moda Tiago and D. Andricopulo Adriano, Pharmacokinetic Properties and In Silico ADME Modeling in Drug Discovery, Medicinal Chemistry 2013; 9 (2) . https://dx.doi.org/10.2174/1573406411309020002