Virtual Target Screening: Validation Using Kinase Inhibitors was written by Santiago, Daniel N.;Pevzner, Yuri;Durand, Ashley A.;Tran, MinhPhuong;Scheerer, Rachel R.;Daniel, Kenyon;Sung, Shen-Shu;Woodcock, H. Lee III;Guida, Wayne C.;Brooks, Wesley H.. And the article was included in Journal of Chemical Information and Modeling in 2012.Recommanded Product: N-(4-Chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine This article mentions the following:
Computational methods involving virtual screening could potentially be employed to discover new biomol. targets for an individual mol. of interest (MOI). However, existing scoring functions may not accurately differentiate proteins to which the MOI binds from a larger set of macromols. in a protein structural database. An MOI will most likely have varying degrees of predicted binding affinities to many protein targets. However, correctly interpreting a docking score as a hit for the MOI docked to any individual protein can be problematic. In our method, which we term “Virtual Target Screening (VTS)”, a set of small drug-like mols. are docked against each structure in the protein library to produce benchmark statistics. This calibration provides a reference for each protein so that hits can be identified for an MOI. VTS can then be used as tool for: drug repositioning (repurposing), specificity and toxicity testing, identifying potential metabolites, probing protein structures for allosteric sites, and testing focused libraries (collection of MOIs with similar chemotypes) for selectivity. To validate our VTS method, twenty kinase inhibitors were docked to a collection of calibrated protein structures. Here, we report our results where VTS predicted protein kinases as hits in preference to other proteins in our database. Concurrently, a graphical interface for VTS was developed. In the experiment, the researchers used many compounds, for example, N-(4-Chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine (cas: 212141-54-3Recommanded Product: N-(4-Chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine).
N-(4-Chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine (cas: 212141-54-3) belongs to phthalazine derivatives.Like many other isomeric benzodiazines, phthalazine derivatives reveal numerous pharmacological and biological activities such as analgesic, anticonvulsant, antitumor, antiproliferative. As with cinnolines, phthalazines were also prepared most frequently through condensations of hydrazine derivatives and carbonyl-containing compounds.Recommanded Product: N-(4-Chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
Referemce:
Phthalazine – Wikipedia,
Phthalazine | C8H6N2 – PubChem