Enhancing virtual synthesis: Virtual high-throughput screening can save pharmaceutical companies time and money in making pharmaceutical discoveries, writes Angelo DePalma on behalf of Tripos. (Feature).

Just as virtual combinatorial chemistry simulates chemical diversity without chemicals, virtual screening tests compound libraries without the need for assays, test animals, a laboratory or physical compounds. Virtual high-throughput screening (vHTS), also known as in silico high-throughput screening, attempts to select from a virtual compound database only those molecules that are likely to show biological activity.

Why screen virtually?

Considering the capacity and speed of modern high-throughput screening, one may well ask why vHTS is needed at all. In practice, even the most R&D-conscious pharmaceutical companies have limited resources.

In the past companies relied heavily on screening their in-house repository, a destructive process that used samples up quickly and had a very poor chance of identifying compounds active against a particular target. However, vHTS does not require physical material to test, which benefits pharmaceutical companies in two ways. When performed on electronic representations of compounds available by purchase or from a corporate repository, vHTS spares precious materials. Also, if a …