Drug design and screening by in silico approaches

Hundreds of millions of people worldwide are affected by infectious diseases caused by Kinetoplastida parasites. Especially in non-industrialized countries, these diseases represent one of the most serious health problems. Since current drugs lack efficacy, specificity, and suffer from several side-effects, there is an urgent need for novel therapeutics. In modern drug discovery, more and more relevance is given to the use of computer-aided (or in silico) techniques. Especially in the early phases of projects, in silico tools based on the knowledge of the target receptor structure (structure-based) or on the chemical structure of active small molecules (ligand-based) are routinely used for discovering and optimizing hit or lead compounds of pharmaceutical interest. Here, in silico approaches for discovering anti-trypanosomal compounds are described and general remarks on computer-aided methods are provided.