Load table with drug descriptors
Character: source of compounds used to calculate molecular
descriptors (NCI60 or CMap)
Character: load 2D or 3D molecular descriptors
Character: filepath to drug descriptors (automatically downloaded if file does not exist)
Character: folder where to find files (optional; file may
contain the full filepath if preferred)
Data table with drug descriptors
Other functions for drug set enrichment analysis:
analyseDrugSetEnrichment(),
plotDrugSetEnrichment(),
prepareDrugSets()
loadDrugDescriptors()
#> compound FDA_status Mechanism_of_action Total Molweight
#> <num> <char> <char> <num>
#> 1: 1 <NA> <NA> 122.123
#> 2: 17 <NA> <NA> 319.531
#> 3: 89 <NA> <NA> 212.699
#> 4: 185 <NA> <NA> 281.351
#> 5: 295 <NA> <NA> 164.203
#> ---
#> 21734: 780184 <NA> <NA> 485.555
#> 21735: 780185 <NA> <NA> 520.000
#> 21736: 780186 <NA> <NA> 545.607
#> 21737: 780198 <NA> <NA> 474.507
#> 21738: 783538 <NA> <NA> 654.663
#> Monoisotopic Mass cLogP cLogS H-Acceptors H-Donors Total Surface Area
#> <num> <num> <num> <int> <int> <num>
#> 1: 122.0368 0.5246 -1.122 2 0 98.97
#> 2: 319.2875 7.3033 -5.409 2 2 293.03
#> 3: 177.1154 1.2787 -1.693 2 0 153.35
#> 4: 281.1627 0.9427 -2.688 5 2 213.38
#> 5: 164.0837 2.0516 -2.134 2 1 138.64
#> ---
#> 21734: 485.1508 3.8839 -5.205 8 2 366.97
#> 21735: 519.1119 4.4217 -5.911 8 1 386.04
#> 21736: 545.1720 3.6757 -5.211 10 1 415.14
#> 21737: 474.1679 4.3868 -6.633 7 0 369.08
#> 21738: 654.2312 2.2501 -4.057 13 4 460.31
#> Polar Surface Area Druglikeness Mutagenic Tumorigenic
#> <num> <num> <char> <char>
#> 1: 34.14 -0.69205 high none
#> 2: 46.25 -19.80400 low low
#> 3: 20.31 3.55190 none none
#> 4: 83.47 4.15230 none none
#> 5: 37.30 -6.26530 none none
#> ---
#> 21734: 111.70 -0.58316 none none
#> 21735: 100.70 1.25170 none none
#> 21736: 119.16 5.34740 none none
#> 21737: 72.45 -2.40640 high none
#> 21738: 171.83 -4.11790 none none
#> Reproductive Effective Irritant Nasty Functions Shape Index
#> <char> <char> <char> <num>
#> 1: none none <NA> 0.66667
#> 2: none none <NA> 0.82609
#> 3: none none <NA> 0.69231
#> 4: high high <NA> 0.50000
#> 5: none none <NA> 0.75000
#> ---
#> 21734: high none <NA> 0.50000
#> 21735: high none <NA> 0.48571
#> 21736: high none <NA> 0.50000
#> 21737: high none <NA> 0.51429
#> 21738: high none <NA> 0.38298
#> Molecular Flexibility Molecular Complexity Fragments Non-H Atoms
#> <num> <num> <int> <int>
#> 1: 0.24673 0.72259 1 9
#> 2: 0.48864 0.60279 1 23
#> 3: 0.55528 0.52258 2 13
#> 4: 0.49493 0.70898 1 20
#> 5: 0.57069 0.43984 1 12
#> ---
#> 21734: 0.48741 0.86255 1 34
#> 21735: 0.48769 0.87147 1 35
#> 21736: 0.50651 0.88979 1 38
#> 21737: 0.46227 0.86525 1 35
#> 21738: 0.29662 1.08780 1 47
#> Non-C/H Atoms Metal-Atoms Electronegative Atoms Stereo Centers
#> <int> <int> <int> <int>
#> 1: 2 0 2 0
#> 2: 2 0 2 0
#> 3: 2 0 2 0
#> 4: 5 0 5 4
#> 5: 2 0 2 0
#> ---
#> 21734: 9 0 9 0
#> 21735: 10 0 10 0
#> 21736: 11 0 11 0
#> 21737: 7 0 7 0
#> 21738: 13 0 13 9
#> Rotatable Bonds Rings Closures Small Rings Aromatic Rings Aromatic Atoms
#> <int> <int> <int> <int> <int>
#> 1: 0 1 1 0 0
#> 2: 14 1 1 1 6
#> 3: 4 1 1 1 6
#> 4: 3 2 2 0 0
#> 5: 4 1 1 1 6
#> ---
#> 21734: 8 3 3 3 18
#> 21735: 9 3 3 3 18
#> 21736: 11 3 3 3 18
#> 21737: 9 4 4 3 18
#> 21738: 11 6 6 3 18
#> sp3-Atoms Symmetric atoms Amides Amines Alkyl-Amines Aromatic Amines
#> <int> <int> <int> <int> <int> <int>
#> 1: 1 0 0 0 0 0
#> 2: 16 0 0 1 0 1
#> 3: 5 3 0 1 1 0
#> 4: 13 3 1 0 0 0
#> 5: 4 2 0 0 0 0
#> ---
#> 21734: 11 7 1 0 0 0
#> 21735: 11 5 1 0 0 0
#> 21736: 15 5 1 0 0 0
#> 21737: 11 4 0 0 0 0
#> 21738: 27 4 0 0 0 0
#> Aromatic Nitrogens Basic Nitrogens Acidic Oxygens Stereo Configuration
#> <int> <int> <int> <char>
#> 1: 0 0 0 <NA>
#> 2: 0 0 0 <NA>
#> 3: 0 1 0 <NA>
#> 4: 0 0 0 this enantiomer
#> 5: 0 0 1 <NA>
#> ---
#> 21734: 0 0 0 <NA>
#> 21735: 0 0 0 <NA>
#> 21736: 0 0 0 <NA>
#> 21737: 0 0 0 <NA>
#> 21738: 0 0 0 this enantiomer