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With the exponential rise in the number of viable novel drug targets, computational methods are being increasingly applied to accelerate the drug discovery process. Virtual High Throughput Screening (vHTS) is one such established methodology to identify drug candidates from large collection of compound libraries. Although it complements the expensive and time consuming High Throughput Screening (HTS) of compound libraries, vHTS possess inherent challenges. The successful vHTS requires the careful implementation of each phase of computational screening experiment right from target preparation to hit identification and lead optimization. This article discusses some of the important considerations that are imperative for designing a successful vHTS experiment.

Virtual high throughput screening (vHTS) – A perspective