Fast 3D shape screening of large chemical databases through alignment-recycling-8
2011-12-31T09:24:29Z (GMT) by
Taken from "Fast 3D shape screening of large chemical databases through alignment-recycling"
Chemistry Central Journal 2007;1():12-12.
Published online 6 Jun 2007
PMCID:PMC1994057.sented by black boxes, and also at lower cut-offs until a similar number of hits are found, represented by grey boxes. retrieves a similar number of hits (grey boxes cut the 1.0 ratio line) by decreasing the shape Tanimoto threshold by 0.01, 0.008 and 0.006 at 0.75, 0.80 and 0.85, respectively. Percentage of ROCS compounds found by . Around 90% of the ROCS compounds are found for hit lists of the same size (grey boxes). The union between and ROCS hit lists is close to the maximum when hit lists have a similar size (grey boxes).