In the early stages of drug development, it is very important to apply tools that minimise the use of animals due to ethical considerations and are also an alternative to reduce the cost of studies. With the understanding provided by the group's track record, LADME process modelling techniques are a very important strategy to identify the substances with the best biopharmaceutical properties among large series of compounds. They are based on molecular descriptors that can be derived mathematically. At the same time, they allow targeting modifications of bioactive molecules that simultaneously lead to interesting changes as drugs (reduced toxicity, increased solubility in biological fluids, increased stability).

modelling, in silico, QSAR, drug, drug, design

• Pharmacology and Pharmacy