ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
نویسندگان
چکیده
منابع مشابه
ZINC - A Free Database of Commercially Available Compounds for Virtual Screening
A critical barrier to entry into structure-based virtual screening is the lack of a suitable, easy to access database of purchasable compounds. We have therefore prepared a library of 727,842 molecules, each with 3D structure, using catalogs of compounds from vendors (the size of this library continues to grow). The molecules have been assigned biologically relevant protonation states and are a...
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Allopurinol, the xanthine oxidase inhibitor, is the only drug available for the treatment of gout. We examined the xanthine oxidase inhibitory activity of some commercially available flavonoids such asepigallocatechin, acacatechin, myricetin, naringenin, daidzein and glycitein by virtual screening and in-vitro studies. The interacting residues within the complex model and their contact types we...
متن کاملVirtual Screening Analysis and In-vitro Xanthine Oxidase Inhibitory Activity of Some Commercially Available Flavonoids
Allopurinol, the xanthine oxidase inhibitor, is the only drug available for the treatment of gout. We examined the xanthine oxidase inhibitory activity of some commercially available flavonoids such asepigallocatechin, acacatechin, myricetin, naringenin, daidzein and glycitein by virtual screening and in-vitro studies. The interacting residues within the complex model and their contact types we...
متن کاملvirtual screening analysis and in-vitro xanthine oxidase inhibitory activity of some commercially available flavonoids
allopurinol, the xanthine oxidase inhibitor, is the only drug available for the treatment of gout. we examined the xanthine oxidase inhibitory activity of some commercially available flavonoids such asepigallocatechin, acacatechin, myricetin, naringenin, daidzein and glycitein by virtual screening and in-vitro studies. the interacting residues within the complex model and their contact types we...
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We investigated how many cases of the same chemical sold as different products (at possibly different prices) occurred in a prototypical large aggregated database and simultaneously tested the tautomerism definitions in the chemoinformatics toolkit CACTVS. We applied the standard CACTVS tautomeric transforms plus a set of recently developed ring-chain transforms to the Aldrich Market Select (AM...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2005
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci049714+