MBC and ECBL Libraries: outstanding tools for drug discovery

Data and scripts to reproduce all the graphics reported in the Manuscript entitled: "MBC and ECBL Libraries: outstanding tools for drug discovery". <strong>List of analyzed DBs:</strong> MBC2016 (Total entries: 1,096 cmpds; 7.39% excluded from properties analysis - QikProp failure). MBC2022 (Total entries: 2,577 cmpds; 3.14% excluded from properties analysis - QikProp failure). ECBL (Total entries: 101,021 cmpds; 0.20% excluded from properties analysis - QikProp failure). ChEMBL v.31 (Total entries 1,908,325 cmpds; 2.97% excluded from properties analysis - QikProp failure). DrugBank v.5.0 (Total entries 10,981 cmpds; 4.13% excluded from properties analysis - QikProp failure). ZINC20 (Total entries 10,723,360 cmpds; 0.61% excluded from properties analysis - QikProp failure). <strong>Files:</strong> <em>QikProp_properties.docx</em>: doc file containing the full list of QikProp properties calculated for each analyzed DB. <em>DATA_comparison.xlsx</em>: excel file containing data used to reproduce plots in <strong>Figure 4</strong> of the MS. <em>Murcko_scaffold_percentages</em>: distribution (%) of the first 50 most populated Murcko scaffolds for MBC2016, MBC2022 and ECBL. <em>Murcko_scaffolds_comparison</em>: distribution (count) of the first 94 common Murcko scaffolds for MBC2016, MBC2022 and ECBL. QikProp properties for all the analyzed DBs (6 files; CSV format). SMILES codes for all the analyzed DBs (6 files; SMI format). <em>joinplots.py</em>: python script to generate the 2D plots in <strong>Figure 2</strong> of the MS. <em>fingerprint_similarity.py</em>: python script to run and generate the Tanimoto similarity plots in <strong>Figure 3</strong> of the MS. <em>calc_kde.py</em>: python script to run kernel density analysis reported in <strong>Figure 5 </strong>of the MS.