ZINC - A Free Database of Commercially Available Compounds for Virtual Screening

@article{Irwin2005ZINCA,
  title={ZINC - A Free Database of Commercially Available Compounds for Virtual Screening},
  author={J. Irwin and B. Shoichet},
  journal={Journal of chemical information and modeling},
  year={2005},
  volume={45 1},
  pages={
          177-82
        }
}
  • J. Irwin, B. Shoichet
  • Published 2005
  • Computer Science, Medicine
  • Journal of chemical information and modeling
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 annotated with properties such as molecular weight, calculated LogP, and number of rotatable bonds… Expand
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