Virtual high throughput screening
why virtual screening required despite High-throughput_screening ?
Recent progress in high-throughput screening,combinatorial chemistry and molecular biology has radically changed the approach to drug discovery in the Pharmaceutical industry.
New challenges in synthesis result in new analytical methods. At present, typically nearly one million molecules 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 such fast screening is 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 develop-ment and high rate of attrition of active compounds ultimately doomed by hidden pharmacokinetic defects, drug researchers are coming 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.