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Virtual high throughput screening or virtual screening is a computational technique used in drug design research. It involves the rapid assessment of large libraries of chemical structures in order to guide the selection of likely drug candidates. Advances in molecular modelling, combinatorial chemistry and molecular biology have radically changed the approach to drug discovery in the pharmaceutical industry; virtual screening is a product of research in these areas.

New challenges in synthesis result in new analytical methods. At present, nearly one million molecules typically have to be tested within a short period and, therefore, highly effective screening methods are necessary for today's researchers.

Preparing and characterizing one compound after another belongs to the past

Intelligent, computer-based search agents are needed and "virtual screening" provides solutions to many problems. Such screening comprises innovative computational techniques designed to turn raw data into valuable chemical information and to assist in extracting the relevant molecular features.

Why is such fast screening required in the first place?

In this age of combinatorial chemistry and high-throughput technologies, bioactive compounds called "hits" are discovered by the thousands. However, the road that leads from hits to lead compounds and then to pharmacokinetically optimized clinical and drug candidates is very long indeed. As a result, the screening, design, and optimization of pharmacokinetic properties has become the bottleneck and a major challenge in drug research.

To shorten the time-consuming development and high rate of attrition of active compounds ultimately doomed by hidden pharmacokinetic defects, drug researchers are beginning to incorporate structure-permeation, structure-distribution, structure-metabolism, and structure-toxicity relations into drug-design strategies. To this end, powerful biological, physicochemical, and computational approaches are being developed whose objectives are to increase the clinical relevance of drug design, and to eliminate as soon as possible compounds with unfavorable physicochemical properties and pharmacokinetic profiles.