TY - JOUR
T1 - How far can virtual screening take us in drug discovery?
AU - Kar, Supratik
AU - Roy, Kunal
PY - 2013/3
Y1 - 2013/3
N2 - Introduction: Virtual screening (VS) has emerged as an important tool in identifying bioactive compounds through computational means, by employing knowledge about the protein target or known bioactive ligands. VS has appeared as an adaptive response to the massive throughput synthesis and screening paradigm as necessity has forced the computational chemistry community to develop tools that screen against any given target and/or property millions or perhaps billions of molecules in short period of time. Areas covered: This editorial review attempts to catalog most commonly exercised VS methods, available databases for screening, advantages of VS methods along with pitfalls and technical traps with the aim to make VS as one of the most effective tools in drug discovery process. Finally, several case studies are cited where the VS technology has been applied successfully. Expert opinion: In recent times, many successful examples have been demonstrated in the field of computer-aided VS with the objective of increasing the probability of finding novel hit and lead compounds in terms of cost-effectiveness and commitment in time and material. Despite the inherent limitations, VS is still the best option now available to explore a large chemical space.
AB - Introduction: Virtual screening (VS) has emerged as an important tool in identifying bioactive compounds through computational means, by employing knowledge about the protein target or known bioactive ligands. VS has appeared as an adaptive response to the massive throughput synthesis and screening paradigm as necessity has forced the computational chemistry community to develop tools that screen against any given target and/or property millions or perhaps billions of molecules in short period of time. Areas covered: This editorial review attempts to catalog most commonly exercised VS methods, available databases for screening, advantages of VS methods along with pitfalls and technical traps with the aim to make VS as one of the most effective tools in drug discovery process. Finally, several case studies are cited where the VS technology has been applied successfully. Expert opinion: In recent times, many successful examples have been demonstrated in the field of computer-aided VS with the objective of increasing the probability of finding novel hit and lead compounds in terms of cost-effectiveness and commitment in time and material. Despite the inherent limitations, VS is still the best option now available to explore a large chemical space.
KW - Computer-aided drug design
KW - Docking
KW - High-throughput screening
KW - in silico
KW - Virtual screening
UR - http://www.scopus.com/inward/record.url?scp=84874298502&partnerID=8YFLogxK
U2 - 10.1517/17460441.2013.761204
DO - 10.1517/17460441.2013.761204
M3 - Review article
C2 - 23330660
AN - SCOPUS:84874298502
SN - 1746-0441
VL - 8
SP - 245
EP - 261
JO - Expert Opinion on Drug Discovery
JF - Expert Opinion on Drug Discovery
IS - 3
ER -