The dominant technique for the identification of new lead compounds in drug
discovery is the physical screening of large libraries of chemicals against a biological
target (high throughput screening). Virtual screening is an alternative approach is to
computationally screen large libraries of chemicals for compounds that complement
targets of known structure, and experimentally test those that are predicted to bind 6
well. It access a large number of possible new ligands which can be purchased and
tested. Virtual screening, or insilico screening, is a new approach attracting increasing
levels of interest in the pharmaceutical industry as a productive and cost-effective
technology in the search for novel lead compounds. Although the principles involvedthe computational analysis of chemical databases to identify compounds appropriate
for a given biological receptor-have been pursued for several years in molecular
modeling groups, the availability of inexpensive high-performance computing
platforms has transformed the process so that increasingly complex and more
accurate analyses can be performed on very detailed and relevant basis for
prioritizing compounds for biological screening. Virtual screening offers a practical
route to discovering new reagents and lead for pharmaceutical research.