4. Conclusion

Virtual screening of chemical libraries has become an obligatory step in many bioactive molecule research programs. However, it should be stressed that virtual screening is not limited to the discovery of drug candidates. Many other fields (chemical industry, agri-food, cosmetics, perfume industry) can benefit from it, as long as the prediction of physico-chemical properties and the availability of a chemical library are combined.

Automation of the entire screening process (preparation of the chemical library, screening, analysis and selection of hits) is of course possible, but ultimately not advisable. While some simple operations (e.g. chemical library filtering, 2D similarity to a single molecule) remain accessible to the layman with a minimum of instruction, more complex screening must remain in the hands of experienced experts capable of casting a critical...