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