In silico pharmacology for a multidisciplinary drug discovery process

Abstract: The process of bringing new and innova-tive drugs, from conception and synthesis through to approval on the market can take the pharmaceutical industry 8 – 15 years and cost approximately $1.8 bil-lion. Two key technologies are improving the hit-to-drug timeline: high-throughput screening (HTS) and rational drug design. In the latter case, starting from some known ligand-based or target-based information, a lead structure will be rationally designed to be tested in vitro or in vivo . Computational methods are part of many drug discovery programs, including the assessment of ADME (absorption-distribution-metabolism-excretion) and toxicity (ADMET) properties of compounds at the early stages of discovery/development with impressive results. The aim of this paper is to review, in a simple way, some of the most popular strategies used by model-ers and some successful applications on computational chemistry to raise awareness of its importance and potential for an actual multidisciplinary drug discovery process .Keywords: dockin g;