| The ZINC Database for vHTS and Focused Libraries |
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Presentation: 1C03 Session: Library Design and Virtual HTSJohn J. Irwin and Brian K. Shoichet, University of California, San Francisco Presenting Author: John Irwin, University of California, San Francisco - USA An important problem in virtual screening is the quality of the molecular representations being screened. Careful Database creation and curation are ongoing problems for experts in the field and barriers to entry for non-experts. This has led us to create ZINC, a free database of commercially available compounds for virtual screening, on the web at http://zinc.docking.org. ZINC contains multiple representations of molecules, since molecules that are not in the biologically relevant protonation state, tautomeric, stereo- or regio-isomeric form in the virtual library often fail to dock and score well. ZINC has been broadly sub-categorized into several libraries, such as 'drug like', 'lead-like' and 'fragment-like' molecules, for different applications that we ourselves at UCSF find useful. Several of these will be illustrated by case studies. Users may also create their own focused library subsets via a web-interface. The exploration of ZINC by other groups in both industrial and academic laboratories will be briefly discussed. |