Virtual high throughput screening
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Why is virtual screening required despite High-throughput_screening?
Recent progress in high-throughput screening, combinatorial chemistry and molecular biology have radically changed the approach to drug discovery in the pharmaceutical industry.
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.
Can the virtual screening be fast and reliable? Yes. The technology of virtual high-throughput screening is constantly developing. The industry of outsourcing and contract research virtual (in-silico) library screening services is also growing. The previous generation of techniques based on scoring functions and QSAR are now being replaced with the technologies created on the new paradigm in molecular modeling for Drug Discovery - applying quantum and molecular physics for fast quantum calculations, which take into account full flexibility of molecules, solvation effects, and entropy contribution. The one of the most powerful virtual screening computer tools is Quantum 3.1 that is a suite of software for Linux and Windows that provides the accuracy of energy calculations in the range of 15%. (it means that the accuracy of this calculatins is comparable to the accuracy of chemical or in vitro tests that is revolutional development for molecular modeling and Drug Discovery. The Quantum 3.1 developer is also CRO and virtual screening service provider.