Furthermore, the consensus scoring (data fusion) has been successfully used in chemoinformatics and, in particular, for virtual screening [18 25].
Amino acids selected by the consensus scoring strategy, i.e. highly ranked amino acids, were physicochemically characterized by 1D, 2D, and internal coordinate dependent 3D (i3D) molecular descriptors using MOE [37] (see File S1).
The consensus scoring method was based on multivariate linear regression analysis (least squares method) which assigns coefficients to each of the 7 docking programs to maximize the fitness between a linear combination of the 7 docking scores multiplied by the coefficients (predicted values) and the observed experimental inhibition (observed values).
Acute GVHD (aGVHD) was graded according to the consensus scoring system [ 21].
Ongoing efforts include expanding the Consensus scoring framework and phenotype reference intervals to additional genes and diseases.
The Villalta scores at 6 months will be available; therefore, the proportion of patients with PTS according to the consensus scoring method will also be presented.
The consensus scoring function embedded within the software was used to assign each compound with a score, allowing them to be ranked, such that the highest ranking compounds could be prioritised for in vitro assessment.
The fraction of active compounds was therefore nearly twice as high in A than in B. This suggests that the enrichment of active compounds is higher when the consensus scoring is applied in parallel rather than sequentially, corresponding to a situation wherein each molecular docking algorithm is applied to each compound.
The binding affinity of the ligand molecule into the active site of the protein was calculated based on the consensus scoring scheme of CDOCKER ENERGY, CDOCKER_Interaction Energy, Ligscore1_Dreiding, LigScore2_Dreiding, PLP1, PLP2, Jain, PMF, and PMF4 implemented in the protein-ligand interaction module of DS3.5.
