Virtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme. Virtual screening has been defined as the "automatically evaluating very large libraries of compounds" using computer programs. s this definition suggests, VS has largely been a numbers game focusing on how the enormous chemical space of over 10 to the 60 conceivable compounds can be filtered to a manageable number that can be synthesized, purchased, and tested. Although searching the entire chemical universe may be a theoretically interesting problem, more practical VS scenarios focus on designing and optimizing targeted combinatorial libraries and enriching libraries of available compounds from in-house compound repositories or vendor offerings. As the accuracy of the method has increased, virtual screening has become an integral part of the drug discovery process. Virtual Screening can be used to select in house database compounds for screening, choose compounds that can be purchased externally, and to choose which compound should be synthesized next. The rational exploration of chemical space can lead to compounds that binds to the same structural pockets in very different ways. Here you can see four examples of virtual docking solutions over the catalytic pocket of a human enzyme.
#molecularart ... #immolecular ... #docking ... #virtual ... #cadd ... #drugdesign ... #chemicalspace
Structures rendered with @proteinimaging and depicted with @corelphotopaint
#molecularart ... #immolecular ... #docking ... #virtual ... #cadd ... #drugdesign ... #chemicalspace
Structures rendered with @proteinimaging and depicted with @corelphotopaint
