"
]
@@ -2169,293 +2169,286 @@
" \n",
" | 10 | \n",
" 108 | \n",
- " CHEMBL361153 | \n",
- " CHEMBL5282 | \n",
- " [[1370.0], [1370.0]] | \n",
- "
\n",
- " \n",
- " | 11 | \n",
- " 109 | \n",
" CHEMBL362507 | \n",
" CHEMBL242 | \n",
" [[201.0], [201.0]] | \n",
"
\n",
" \n",
- " | 12 | \n",
- " 110 | \n",
+ " 11 | \n",
+ " 109 | \n",
" CHEMBL3680991 | \n",
" CHEMBL5247 | \n",
" [[1600.0], [1600.0]] | \n",
"
\n",
" \n",
- " | 13 | \n",
- " 111 | \n",
+ " 12 | \n",
+ " 110 | \n",
" CHEMBL3685425 | \n",
" CHEMBL5251 | \n",
" [[33.0], [47.0]] | \n",
"
\n",
" \n",
- " | 14 | \n",
- " 113 | \n",
+ " 13 | \n",
+ " 112 | \n",
" CHEMBL3700458 | \n",
" CHEMBL3629 | \n",
" [[11.0], [11.0]] | \n",
"
\n",
" \n",
- " | 15 | \n",
- " 114 | \n",
+ " 14 | \n",
+ " 113 | \n",
" CHEMBL3732078 | \n",
" CHEMBL1841 | \n",
" [[1314.0], [1314.0]] | \n",
"
\n",
" \n",
- " | 16 | \n",
- " 115 | \n",
+ " 15 | \n",
+ " 114 | \n",
" CHEMBL3732078 | \n",
" CHEMBL5678 | \n",
" [[80000.0], [20000.0]] | \n",
"
\n",
" \n",
- " | 17 | \n",
- " 116 | \n",
+ " 16 | \n",
+ " 115 | \n",
" CHEMBL3754304 | \n",
" CHEMBL6166 | \n",
" [[64.0], [4200.0]] | \n",
"
\n",
" \n",
- " | 18 | \n",
- " 118 | \n",
+ " 17 | \n",
+ " 117 | \n",
" CHEMBL3823597 | \n",
" CHEMBL4578 | \n",
" [[80.0], [5000.0]] | \n",
"
\n",
" \n",
- " | 19 | \n",
- " 120 | \n",
+ " 18 | \n",
+ " 119 | \n",
" CHEMBL3921258 | \n",
" CHEMBL1075104 | \n",
" [[280.0], [340.0], [280.0], [340.0], [280.0], ... | \n",
"
\n",
" \n",
- " | 20 | \n",
- " 121 | \n",
+ " 19 | \n",
+ " 120 | \n",
" CHEMBL3929490 | \n",
" CHEMBL4718 | \n",
" [[170.0], [64.0], [170.0]] | \n",
"
\n",
" \n",
- " | 21 | \n",
- " 122 | \n",
+ " 20 | \n",
+ " 121 | \n",
" CHEMBL3938306 | \n",
" CHEMBL1075104 | \n",
" [[430.0], [370.0], [430.0], [370.0]] | \n",
"
\n",
" \n",
- " | 22 | \n",
- " 123 | \n",
+ " 21 | \n",
+ " 122 | \n",
" CHEMBL3960498 | \n",
" CHEMBL4718 | \n",
" [[230.0], [118.0], [230.0]] | \n",
"
\n",
" \n",
- " | 23 | \n",
- " 125 | \n",
+ " 22 | \n",
+ " 124 | \n",
" CHEMBL401695 | \n",
" CHEMBL1906 | \n",
" [[90.0], [90.0]] | \n",
"
\n",
" \n",
- " | 24 | \n",
- " 128 | \n",
+ " 23 | \n",
+ " 127 | \n",
" CHEMBL4079515 | \n",
" CHEMBL4040 | \n",
" [[1.4], [7.9], [570.0], [340.0]] | \n",
"
\n",
" \n",
- " | 25 | \n",
- " 129 | \n",
+ " 24 | \n",
+ " 128 | \n",
" CHEMBL4080944 | \n",
" CHEMBL4040 | \n",
" [[1.2], [9.2], [960.0], [940.0]] | \n",
"
\n",
" \n",
- " | 26 | \n",
- " 130 | \n",
+ " 25 | \n",
+ " 129 | \n",
" CHEMBL4085582 | \n",
" CHEMBL2148 | \n",
" [[2280.0], [0.3], [29.0], [32.0], [0.77, 0.77]... | \n",
"
\n",
" \n",
- " | 27 | \n",
- " 131 | \n",
+ " 26 | \n",
+ " 130 | \n",
" CHEMBL4085582 | \n",
" CHEMBL2835 | \n",
" [[966.0], [8710.0]] | \n",
"
\n",
" \n",
- " | 28 | \n",
- " 135 | \n",
+ " 27 | \n",
+ " 134 | \n",
" CHEMBL4105185 | \n",
" CHEMBL4040 | \n",
" [[36.0], [370.0], [160.0], [570.0]] | \n",
"
\n",
" \n",
- " | 29 | \n",
- " 137 | \n",
+ " 28 | \n",
+ " 136 | \n",
" CHEMBL4114404 | \n",
" CHEMBL4040 | \n",
" [[3.1], [5.9]] | \n",
"
\n",
" \n",
- " | 30 | \n",
- " 145 | \n",
+ " 29 | \n",
+ " 144 | \n",
" CHEMBL4527170 | \n",
" CHEMBL4204 | \n",
" [[12000.0], [12000.0]] | \n",
"
\n",
" \n",
- " | 31 | \n",
- " 146 | \n",
+ " 30 | \n",
+ " 145 | \n",
" CHEMBL4527170 | \n",
" CHEMBL4718 | \n",
" [[35000.0], [12000.0]] | \n",
"
\n",
" \n",
- " | 32 | \n",
- " 155 | \n",
+ " 31 | \n",
+ " 154 | \n",
" CHEMBL4785602 | \n",
" CHEMBL5432 | \n",
" [[1349.0], [645.0], [35.0]] | \n",
"
\n",
" \n",
- " | 33 | \n",
- " 156 | \n",
+ " 32 | \n",
+ " 155 | \n",
" CHEMBL4788138 | \n",
" CHEMBL6166 | \n",
" [[12.0], [1692.0]] | \n",
"
\n",
" \n",
- " | 34 | \n",
- " 173 | \n",
+ " 33 | \n",
+ " 172 | \n",
" CHEMBL502351 | \n",
" CHEMBL5903 | \n",
" [[32.0], [32.0]] | \n",
"
\n",
" \n",
- " | 35 | \n",
- " 174 | \n",
+ " 34 | \n",
+ " 173 | \n",
" CHEMBL512616 | \n",
" CHEMBL3717 | \n",
" [[1900.0], [1900.0]] | \n",
"
\n",
" \n",
- " | 36 | \n",
- " 185 | \n",
+ " 35 | \n",
+ " 184 | \n",
" CHEMBL5739954 | \n",
" CHEMBL1841 | \n",
" [[586.0], [586.0]] | \n",
"
\n",
" \n",
- " | 37 | \n",
- " 188 | \n",
+ " 36 | \n",
+ " 187 | \n",
" CHEMBL5752959 | \n",
" CHEMBL1841 | \n",
" [[1970.0], [1970.0]] | \n",
"
\n",
" \n",
- " | 38 | \n",
- " 189 | \n",
+ " 37 | \n",
+ " 188 | \n",
" CHEMBL5756667 | \n",
" CHEMBL1841 | \n",
" [[30000.0], [30000.0]] | \n",
"
\n",
" \n",
- " | 39 | \n",
- " 190 | \n",
+ " 38 | \n",
+ " 189 | \n",
" CHEMBL5788689 | \n",
" CHEMBL1841 | \n",
" [[4894.0], [4894.0]] | \n",
"
\n",
" \n",
- " | 40 | \n",
- " 191 | \n",
+ " 39 | \n",
+ " 190 | \n",
" CHEMBL5813268 | \n",
" CHEMBL1841 | \n",
" [[229.0], [229.0]] | \n",
"
\n",
" \n",
- " | 41 | \n",
- " 192 | \n",
+ " 40 | \n",
+ " 191 | \n",
" CHEMBL5814309 | \n",
" CHEMBL1841 | \n",
" [[1015.0], [1015.0]] | \n",
"
\n",
" \n",
- " | 42 | \n",
- " 193 | \n",
+ " 41 | \n",
+ " 192 | \n",
" CHEMBL5822505 | \n",
" CHEMBL1841 | \n",
" [[4642.0], [4642.0]] | \n",
"
\n",
" \n",
- " | 43 | \n",
- " 194 | \n",
+ " 42 | \n",
+ " 193 | \n",
" CHEMBL5825290 | \n",
" CHEMBL1841 | \n",
" [[987.0], [987.0]] | \n",
"
\n",
" \n",
- " | 44 | \n",
- " 195 | \n",
+ " 43 | \n",
+ " 194 | \n",
" CHEMBL5916482 | \n",
" CHEMBL1841 | \n",
" [[894.0], [894.0]] | \n",
"
\n",
" \n",
- " | 45 | \n",
- " 196 | \n",
+ " 44 | \n",
+ " 195 | \n",
" CHEMBL5936134 | \n",
" CHEMBL1841 | \n",
" [[2005.0], [2005.0]] | \n",
"
\n",
" \n",
- " | 46 | \n",
- " 198 | \n",
+ " 45 | \n",
+ " 197 | \n",
" CHEMBL5960468 | \n",
" CHEMBL1841 | \n",
" [[223.0], [223.0]] | \n",
"
\n",
" \n",
- " | 47 | \n",
- " 202 | \n",
+ " 46 | \n",
+ " 201 | \n",
" CHEMBL6033856 | \n",
" CHEMBL1841 | \n",
" [[388.0], [388.0]] | \n",
"
\n",
" \n",
- " | 48 | \n",
- " 203 | \n",
+ " 47 | \n",
+ " 202 | \n",
" CHEMBL6042789 | \n",
" CHEMBL1841 | \n",
" [[3843.0], [3843.0]] | \n",
"
\n",
" \n",
- " | 49 | \n",
- " 204 | \n",
+ " 48 | \n",
+ " 203 | \n",
" CHEMBL64 | \n",
" CHEMBL2439 | \n",
" [[4700.0], [5000.0]] | \n",
"
\n",
" \n",
- " | 50 | \n",
- " 205 | \n",
+ " 49 | \n",
+ " 204 | \n",
" CHEMBL67658 | \n",
" CHEMBL1906 | \n",
" [[2600.0], [2600.0]] | \n",
"
\n",
" \n",
- " | 51 | \n",
- " 209 | \n",
+ " 50 | \n",
+ " 208 | \n",
" CHEMBL72461 | \n",
" CHEMBL301 | \n",
" [[36.0], [210.0]] | \n",
@@ -2476,48 +2469,47 @@
"7 92 CHEMBL3341791 CHEMBL4439 \n",
"8 100 CHEMBL3403541 CHEMBL2971 \n",
"9 105 CHEMBL3409588 CHEMBL4040 \n",
- "10 108 CHEMBL361153 CHEMBL5282 \n",
- "11 109 CHEMBL362507 CHEMBL242 \n",
- "12 110 CHEMBL3680991 CHEMBL5247 \n",
- "13 111 CHEMBL3685425 CHEMBL5251 \n",
- "14 113 CHEMBL3700458 CHEMBL3629 \n",
- "15 114 CHEMBL3732078 CHEMBL1841 \n",
- "16 115 CHEMBL3732078 CHEMBL5678 \n",
- "17 116 CHEMBL3754304 CHEMBL6166 \n",
- "18 118 CHEMBL3823597 CHEMBL4578 \n",
- "19 120 CHEMBL3921258 CHEMBL1075104 \n",
- "20 121 CHEMBL3929490 CHEMBL4718 \n",
- "21 122 CHEMBL3938306 CHEMBL1075104 \n",
- "22 123 CHEMBL3960498 CHEMBL4718 \n",
- "23 125 CHEMBL401695 CHEMBL1906 \n",
- "24 128 CHEMBL4079515 CHEMBL4040 \n",
- "25 129 CHEMBL4080944 CHEMBL4040 \n",
- "26 130 CHEMBL4085582 CHEMBL2148 \n",
- "27 131 CHEMBL4085582 CHEMBL2835 \n",
- "28 135 CHEMBL4105185 CHEMBL4040 \n",
- "29 137 CHEMBL4114404 CHEMBL4040 \n",
- "30 145 CHEMBL4527170 CHEMBL4204 \n",
- "31 146 CHEMBL4527170 CHEMBL4718 \n",
- "32 155 CHEMBL4785602 CHEMBL5432 \n",
- "33 156 CHEMBL4788138 CHEMBL6166 \n",
- "34 173 CHEMBL502351 CHEMBL5903 \n",
- "35 174 CHEMBL512616 CHEMBL3717 \n",
- "36 185 CHEMBL5739954 CHEMBL1841 \n",
- "37 188 CHEMBL5752959 CHEMBL1841 \n",
- "38 189 CHEMBL5756667 CHEMBL1841 \n",
- "39 190 CHEMBL5788689 CHEMBL1841 \n",
- "40 191 CHEMBL5813268 CHEMBL1841 \n",
- "41 192 CHEMBL5814309 CHEMBL1841 \n",
- "42 193 CHEMBL5822505 CHEMBL1841 \n",
- "43 194 CHEMBL5825290 CHEMBL1841 \n",
- "44 195 CHEMBL5916482 CHEMBL1841 \n",
- "45 196 CHEMBL5936134 CHEMBL1841 \n",
- "46 198 CHEMBL5960468 CHEMBL1841 \n",
- "47 202 CHEMBL6033856 CHEMBL1841 \n",
- "48 203 CHEMBL6042789 CHEMBL1841 \n",
- "49 204 CHEMBL64 CHEMBL2439 \n",
- "50 205 CHEMBL67658 CHEMBL1906 \n",
- "51 209 CHEMBL72461 CHEMBL301 \n",
+ "10 108 CHEMBL362507 CHEMBL242 \n",
+ "11 109 CHEMBL3680991 CHEMBL5247 \n",
+ "12 110 CHEMBL3685425 CHEMBL5251 \n",
+ "13 112 CHEMBL3700458 CHEMBL3629 \n",
+ "14 113 CHEMBL3732078 CHEMBL1841 \n",
+ "15 114 CHEMBL3732078 CHEMBL5678 \n",
+ "16 115 CHEMBL3754304 CHEMBL6166 \n",
+ "17 117 CHEMBL3823597 CHEMBL4578 \n",
+ "18 119 CHEMBL3921258 CHEMBL1075104 \n",
+ "19 120 CHEMBL3929490 CHEMBL4718 \n",
+ "20 121 CHEMBL3938306 CHEMBL1075104 \n",
+ "21 122 CHEMBL3960498 CHEMBL4718 \n",
+ "22 124 CHEMBL401695 CHEMBL1906 \n",
+ "23 127 CHEMBL4079515 CHEMBL4040 \n",
+ "24 128 CHEMBL4080944 CHEMBL4040 \n",
+ "25 129 CHEMBL4085582 CHEMBL2148 \n",
+ "26 130 CHEMBL4085582 CHEMBL2835 \n",
+ "27 134 CHEMBL4105185 CHEMBL4040 \n",
+ "28 136 CHEMBL4114404 CHEMBL4040 \n",
+ "29 144 CHEMBL4527170 CHEMBL4204 \n",
+ "30 145 CHEMBL4527170 CHEMBL4718 \n",
+ "31 154 CHEMBL4785602 CHEMBL5432 \n",
+ "32 155 CHEMBL4788138 CHEMBL6166 \n",
+ "33 172 CHEMBL502351 CHEMBL5903 \n",
+ "34 173 CHEMBL512616 CHEMBL3717 \n",
+ "35 184 CHEMBL5739954 CHEMBL1841 \n",
+ "36 187 CHEMBL5752959 CHEMBL1841 \n",
+ "37 188 CHEMBL5756667 CHEMBL1841 \n",
+ "38 189 CHEMBL5788689 CHEMBL1841 \n",
+ "39 190 CHEMBL5813268 CHEMBL1841 \n",
+ "40 191 CHEMBL5814309 CHEMBL1841 \n",
+ "41 192 CHEMBL5822505 CHEMBL1841 \n",
+ "42 193 CHEMBL5825290 CHEMBL1841 \n",
+ "43 194 CHEMBL5916482 CHEMBL1841 \n",
+ "44 195 CHEMBL5936134 CHEMBL1841 \n",
+ "45 197 CHEMBL5960468 CHEMBL1841 \n",
+ "46 201 CHEMBL6033856 CHEMBL1841 \n",
+ "47 202 CHEMBL6042789 CHEMBL1841 \n",
+ "48 203 CHEMBL64 CHEMBL2439 \n",
+ "49 204 CHEMBL67658 CHEMBL1906 \n",
+ "50 208 CHEMBL72461 CHEMBL301 \n",
"\n",
" standard_value \n",
"0 [[4.0], [4300.0], [4.0]] \n",
@@ -2530,48 +2522,47 @@
"7 [[21000.0], [4300.0]] \n",
"8 [[1.0], [1.0]] \n",
"9 [[3.9], [3.9], [1.1]] \n",
- "10 [[1370.0], [1370.0]] \n",
- "11 [[201.0], [201.0]] \n",
- "12 [[1600.0], [1600.0]] \n",
- "13 [[33.0], [47.0]] \n",
- "14 [[11.0], [11.0]] \n",
- "15 [[1314.0], [1314.0]] \n",
- "16 [[80000.0], [20000.0]] \n",
- "17 [[64.0], [4200.0]] \n",
- "18 [[80.0], [5000.0]] \n",
- "19 [[280.0], [340.0], [280.0], [340.0], [280.0], ... \n",
- "20 [[170.0], [64.0], [170.0]] \n",
- "21 [[430.0], [370.0], [430.0], [370.0]] \n",
- "22 [[230.0], [118.0], [230.0]] \n",
- "23 [[90.0], [90.0]] \n",
- "24 [[1.4], [7.9], [570.0], [340.0]] \n",
- "25 [[1.2], [9.2], [960.0], [940.0]] \n",
- "26 [[2280.0], [0.3], [29.0], [32.0], [0.77, 0.77]... \n",
- "27 [[966.0], [8710.0]] \n",
- "28 [[36.0], [370.0], [160.0], [570.0]] \n",
- "29 [[3.1], [5.9]] \n",
- "30 [[12000.0], [12000.0]] \n",
- "31 [[35000.0], [12000.0]] \n",
- "32 [[1349.0], [645.0], [35.0]] \n",
- "33 [[12.0], [1692.0]] \n",
- "34 [[32.0], [32.0]] \n",
- "35 [[1900.0], [1900.0]] \n",
- "36 [[586.0], [586.0]] \n",
- "37 [[1970.0], [1970.0]] \n",
- "38 [[30000.0], [30000.0]] \n",
- "39 [[4894.0], [4894.0]] \n",
- "40 [[229.0], [229.0]] \n",
- "41 [[1015.0], [1015.0]] \n",
- "42 [[4642.0], [4642.0]] \n",
- "43 [[987.0], [987.0]] \n",
- "44 [[894.0], [894.0]] \n",
- "45 [[2005.0], [2005.0]] \n",
- "46 [[223.0], [223.0]] \n",
- "47 [[388.0], [388.0]] \n",
- "48 [[3843.0], [3843.0]] \n",
- "49 [[4700.0], [5000.0]] \n",
- "50 [[2600.0], [2600.0]] \n",
- "51 [[36.0], [210.0]] "
+ "10 [[201.0], [201.0]] \n",
+ "11 [[1600.0], [1600.0]] \n",
+ "12 [[33.0], [47.0]] \n",
+ "13 [[11.0], [11.0]] \n",
+ "14 [[1314.0], [1314.0]] \n",
+ "15 [[80000.0], [20000.0]] \n",
+ "16 [[64.0], [4200.0]] \n",
+ "17 [[80.0], [5000.0]] \n",
+ "18 [[280.0], [340.0], [280.0], [340.0], [280.0], ... \n",
+ "19 [[170.0], [64.0], [170.0]] \n",
+ "20 [[430.0], [370.0], [430.0], [370.0]] \n",
+ "21 [[230.0], [118.0], [230.0]] \n",
+ "22 [[90.0], [90.0]] \n",
+ "23 [[1.4], [7.9], [570.0], [340.0]] \n",
+ "24 [[1.2], [9.2], [960.0], [940.0]] \n",
+ "25 [[2280.0], [0.3], [29.0], [32.0], [0.77, 0.77]... \n",
+ "26 [[966.0], [8710.0]] \n",
+ "27 [[36.0], [370.0], [160.0], [570.0]] \n",
+ "28 [[3.1], [5.9]] \n",
+ "29 [[12000.0], [12000.0]] \n",
+ "30 [[35000.0], [12000.0]] \n",
+ "31 [[1349.0], [645.0], [35.0]] \n",
+ "32 [[12.0], [1692.0]] \n",
+ "33 [[32.0], [32.0]] \n",
+ "34 [[1900.0], [1900.0]] \n",
+ "35 [[586.0], [586.0]] \n",
+ "36 [[1970.0], [1970.0]] \n",
+ "37 [[30000.0], [30000.0]] \n",
+ "38 [[4894.0], [4894.0]] \n",
+ "39 [[229.0], [229.0]] \n",
+ "40 [[1015.0], [1015.0]] \n",
+ "41 [[4642.0], [4642.0]] \n",
+ "42 [[987.0], [987.0]] \n",
+ "43 [[894.0], [894.0]] \n",
+ "44 [[2005.0], [2005.0]] \n",
+ "45 [[223.0], [223.0]] \n",
+ "46 [[388.0], [388.0]] \n",
+ "47 [[3843.0], [3843.0]] \n",
+ "48 [[4700.0], [5000.0]] \n",
+ "49 [[2600.0], [2600.0]] \n",
+ "50 [[36.0], [210.0]] "
]
},
"execution_count": 49,
@@ -2655,33 +2646,33 @@
" 0 | \n",
" ChEMBL bioactivity entries | \n",
" 135 | \n",
- " 111 | \n",
- " 212 | \n",
- " 347 | \n",
+ " 110 | \n",
+ " 210 | \n",
+ " 345 | \n",
"
\n",
" \n",
" | 0 | \n",
" Remove non-nM activities | \n",
" 134 | \n",
- " 110 | \n",
- " 210 | \n",
- " 345 | \n",
+ " 109 | \n",
+ " 208 | \n",
+ " 343 | \n",
"
\n",
" \n",
" | 0 | \n",
" Only human entries | \n",
" 122 | \n",
- " 97 | \n",
- " 178 | \n",
- " 299 | \n",
+ " 96 | \n",
+ " 176 | \n",
+ " 297 | \n",
"
\n",
" \n",
" | 0 | \n",
" Get minimum IC50 per molecule-target pair | \n",
" 122 | \n",
- " 97 | \n",
- " 130 | \n",
- " 215 | \n",
+ " 96 | \n",
+ " 129 | \n",
+ " 214 | \n",
"
\n",
" \n",
"\n",
@@ -2689,16 +2680,16 @@
],
"text/plain": [
" filtering_step molecules targets assays \\\n",
- "0 ChEMBL bioactivity entries 135 111 212 \n",
- "0 Remove non-nM activities 134 110 210 \n",
- "0 Only human entries 122 97 178 \n",
- "0 Get minimum IC50 per molecule-target pair 122 97 130 \n",
+ "0 ChEMBL bioactivity entries 135 110 210 \n",
+ "0 Remove non-nM activities 134 109 208 \n",
+ "0 Only human entries 122 96 176 \n",
+ "0 Get minimum IC50 per molecule-target pair 122 96 129 \n",
"\n",
" activities \n",
- "0 347 \n",
"0 345 \n",
- "0 299 \n",
- "0 215 "
+ "0 343 \n",
+ "0 297 \n",
+ "0 214 "
]
},
"execution_count": 51,
@@ -2922,33 +2913,33 @@
" 0 | \n",
" ChEMBL bioactivity entries | \n",
" 135 | \n",
- " 111 | \n",
- " 212 | \n",
- " 347 | \n",
+ " 110 | \n",
+ " 210 | \n",
+ " 345 | \n",
" \n",
" \n",
" | 0 | \n",
" Remove non-nM activities | \n",
" 134 | \n",
- " 110 | \n",
- " 210 | \n",
- " 345 | \n",
+ " 109 | \n",
+ " 208 | \n",
+ " 343 | \n",
"
\n",
" \n",
" | 0 | \n",
" Only human entries | \n",
" 122 | \n",
- " 97 | \n",
- " 178 | \n",
- " 299 | \n",
+ " 96 | \n",
+ " 176 | \n",
+ " 297 | \n",
"
\n",
" \n",
" | 0 | \n",
" Get minimum IC50 per molecule-target pair | \n",
" 122 | \n",
- " 97 | \n",
- " 130 | \n",
- " 215 | \n",
+ " 96 | \n",
+ " 129 | \n",
+ " 214 | \n",
"
\n",
" \n",
" | 0 | \n",
@@ -2964,17 +2955,17 @@
],
"text/plain": [
" filtering_step molecules targets assays \\\n",
- "0 ChEMBL bioactivity entries 135 111 212 \n",
- "0 Remove non-nM activities 134 110 210 \n",
- "0 Only human entries 122 97 178 \n",
- "0 Get minimum IC50 per molecule-target pair 122 97 130 \n",
+ "0 ChEMBL bioactivity entries 135 110 210 \n",
+ "0 Remove non-nM activities 134 109 208 \n",
+ "0 Only human entries 122 96 176 \n",
+ "0 Get minimum IC50 per molecule-target pair 122 96 129 \n",
"0 Only \"active\" molecule-target pairs 82 61 82 \n",
"\n",
" activities \n",
- "0 347 \n",
"0 345 \n",
- "0 299 \n",
- "0 215 \n",
+ "0 343 \n",
+ "0 297 \n",
+ "0 214 \n",
"0 138 "
]
},
@@ -5463,33 +5454,33 @@
" 0 | \n",
" ChEMBL bioactivity entries | \n",
" 135 | \n",
- " 111 | \n",
- " 212 | \n",
- " 347 | \n",
+ " 110 | \n",
+ " 210 | \n",
+ " 345 | \n",
"
\n",
" \n",
" | 0 | \n",
" Remove non-nM activities | \n",
" 134 | \n",
- " 110 | \n",
- " 210 | \n",
- " 345 | \n",
+ " 109 | \n",
+ " 208 | \n",
+ " 343 | \n",
"
\n",
" \n",
" | 0 | \n",
" Only human entries | \n",
" 122 | \n",
- " 97 | \n",
- " 178 | \n",
- " 299 | \n",
+ " 96 | \n",
+ " 176 | \n",
+ " 297 | \n",
"
\n",
" \n",
" | 0 | \n",
" Get minimum IC50 per molecule-target pair | \n",
" 122 | \n",
- " 97 | \n",
- " 130 | \n",
- " 215 | \n",
+ " 96 | \n",
+ " 129 | \n",
+ " 214 | \n",
"
\n",
" \n",
" | 0 | \n",
@@ -5513,18 +5504,18 @@
],
"text/plain": [
" filtering_step molecules targets assays \\\n",
- "0 ChEMBL bioactivity entries 135 111 212 \n",
- "0 Remove non-nM activities 134 110 210 \n",
- "0 Only human entries 122 97 178 \n",
- "0 Get minimum IC50 per molecule-target pair 122 97 130 \n",
+ "0 ChEMBL bioactivity entries 135 110 210 \n",
+ "0 Remove non-nM activities 134 109 208 \n",
+ "0 Only human entries 122 96 176 \n",
+ "0 Get minimum IC50 per molecule-target pair 122 96 129 \n",
"0 Only \"active\" molecule-target pairs 82 61 82 \n",
"0 Only molecule-kinase pairs 80 59 80 \n",
"\n",
" activities \n",
- "0 347 \n",
"0 345 \n",
- "0 299 \n",
- "0 215 \n",
+ "0 343 \n",
+ "0 297 \n",
+ "0 214 \n",
"0 138 \n",
"0 136 "
]
@@ -8033,33 +8024,33 @@
" 0 | \n",
" ChEMBL bioactivity entries | \n",
" 135 | \n",
- " 111 | \n",
- " 212 | \n",
- " 347 | \n",
+ " 110 | \n",
+ " 210 | \n",
+ " 345 | \n",
"
\n",
" \n",
" | 0 | \n",
" Remove non-nM activities | \n",
" 134 | \n",
- " 110 | \n",
- " 210 | \n",
- " 345 | \n",
+ " 109 | \n",
+ " 208 | \n",
+ " 343 | \n",
"
\n",
" \n",
" | 0 | \n",
" Only human entries | \n",
" 122 | \n",
- " 97 | \n",
- " 178 | \n",
- " 299 | \n",
+ " 96 | \n",
+ " 176 | \n",
+ " 297 | \n",
"
\n",
" \n",
" | 0 | \n",
" Get minimum IC50 per molecule-target pair | \n",
" 122 | \n",
- " 97 | \n",
- " 130 | \n",
- " 215 | \n",
+ " 96 | \n",
+ " 129 | \n",
+ " 214 | \n",
"
\n",
" \n",
" | 0 | \n",
@@ -8091,19 +8082,19 @@
],
"text/plain": [
" filtering_step molecules targets assays \\\n",
- "0 ChEMBL bioactivity entries 135 111 212 \n",
- "0 Remove non-nM activities 134 110 210 \n",
- "0 Only human entries 122 97 178 \n",
- "0 Get minimum IC50 per molecule-target pair 122 97 130 \n",
+ "0 ChEMBL bioactivity entries 135 110 210 \n",
+ "0 Remove non-nM activities 134 109 208 \n",
+ "0 Only human entries 122 96 176 \n",
+ "0 Get minimum IC50 per molecule-target pair 122 96 129 \n",
"0 Only \"active\" molecule-target pairs 82 61 82 \n",
"0 Only molecule-kinase pairs 80 59 80 \n",
"0 Only molecule-kinase pairs with activity <= 5 nM 18 18 21 \n",
"\n",
" activities \n",
- "0 347 \n",
"0 345 \n",
- "0 299 \n",
- "0 215 \n",
+ "0 343 \n",
+ "0 297 \n",
+ "0 214 \n",
"0 138 \n",
"0 136 \n",
"0 27 "
diff --git a/notebooks/kinfraglib/figures/combinatorial_library_most_similar_chembl_molecules.pdf b/notebooks/kinfraglib/figures/combinatorial_library_most_similar_chembl_molecules.pdf
index 428e7f73..10563e30 100644
Binary files a/notebooks/kinfraglib/figures/combinatorial_library_most_similar_chembl_molecules.pdf and b/notebooks/kinfraglib/figures/combinatorial_library_most_similar_chembl_molecules.pdf differ