The reference score was calculated with the ChemSpider reference count (CRC).
The plot shows improved performances of the proposed metric in matching the full reference score.
The reference score was calculated with the number of patents (PNP) and PubMed references (PPC).
The SPV was not opacified in any cases for which the CTA reference score confirmed cerebral circulation arrest.
If the calculated binding score of the query ligand against a protein was lower than the reference score, the protein was considered as a hit.
Our inverse screening method XxirT combines triangle descriptor matching [1] with a new ranking approach, considering a reference score for each pocket.
The number of references, data sources and/or patents for a substance are now accessible via PubChem and/or ChemSpider web services, and a PubChem reference score has already been included in the MAGMa web interface [26].
A retention time prediction score was based on a correlation formed from the CASMI training set (submission Retention_time; +RT, see Additional file 1: Figure S1. The reference score (submission Refs) was the ChemSpiderReferenceCount, retrieved from ChemSpider [46] using the CSIDs given in the CASMI data.
Dupas et al. were the first to describe a diagnostic score based on a seven-point score [8], which Frampas et al. simplified to establish the current four-point reference score based on the lack of opacification of each ICV and C-MCA [15].
funestus protein against itself comprised the reference score; proteins scoring ≥60 were retained for further analysis.
For each of the 100 genes, we constructed a model with the other 99 genes and compared the score assigned by the model to the excluded gene to the reference score.
