ChemDiff. Indigo-based utility for finding duplications and visual comparison of two files containing multiple structures. SDF, SMILES, CML, MOLFILE input formats are supported. Files can contains large amount of molecules and ChemDiff was test on files with up to 1 million ones. Free and open...
(i.e., ligand-based evaluation) have also been recently reported. Finally, moleculardynamicssimulations and free energy calculations have been employed better to understand the interactions between the protein and its ligands. These findings are discussed in the supplementary material and the fol...
No sample-size calculations were performed. Sample size was determined to be adequate based on the magnitude and consistency of measurable differences between groups. Experimental replicates are independent experiments. Technical replicates are tests or assays run on the same sample multiple times....
(the lower limit) is a negative number. The true value of the EC50lies within the 95% confidence limits given by the mean + 2.57 × the standard error, which leads to the values 8.4 and −0.85nM. However, when pEC50values are used for the calculations, this does not occur. ...
Drug-induced liver injury (DILI) is a major safety concern characterized by a complex and diverse pathogenesis. In order to identify DILI early in drug development, a better understanding of the injury and models with better predictivity are urgently nee
George’s Respiratory Questionnaire (SGRQ) and lung function test results (diffusing capacity for carbon monoxide (DLCO) and forced vital capacity (FVC)). For the proximity calculations, we adapted human protein–protein interaction data from Guney et al. [3], which comprises 140,637 interactions...
Sample size calculations are calculated separately for baseline and follow-up. Trop. Med. Infect. Dis. 2018, 3, 10 11 of 15 Baseline sample size: This was estimated using a hypergeometric formula (due to small overall community size): n = Nz2ρq/ E2(N − 1) + z2ρq where: N =...