Supplementary experimental results
Contents
Supplementary Figure S1 -EF and corresponding percentages of active compounds with pharmacophore-based VS using all datasets except the fourth and first
Supplementary Table S1 - Screening results with the first dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
Supplementary Figure S2 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the first dataset for the top 50% of the database
Supplementary Table S2 - Screening results with the second dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
Supplementary Figure S3 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the second dataset for the top 50% of the database
Supplementary Table S3 - Screening results with the third dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
Supplementary Figure S4 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the third dataset for the top 50% of the database
Supplementary Table S4 - Screening results with the fifth dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
Supplementary Figure S5 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the fifth dataset for the top 50% of the database
Supplementary Table S5 - Screening results with the sixth dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
Supplementary Figure S6 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the sixth dataset for the top 50% of the database
Supplementary Table S6 - Screening results with the seventh dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
Supplementary Figure S7 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the seventh dataset for the top 50% of the database
Supplementary Table S7 - Screening results with the eighth dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
Supplementary Figure S8 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the eighth dataset for the top 50% of the database
Supplementary Figure S1 -EF and corresponding percentages of active compounds with pharmacophore-based VS using all datasets except the fourth and first
(a-1) EF of pharmacophore-based VSwiththe secondexperimentaldataset. (a-2) The corresponding percentages of active compounds withthe secondexperimentaldataset. (b-1) EF of pharmacophore-based VSwiththe thirdexperimentaldataset. (b-2) The corresponding percentages of active compounds withthe thirdexperimentaldataset. (c-1) EF of pharmacophore-based VSwiththe fifthexperimentaldataset. (c-2) The orresponding percentages of active compounds withthe fifthexperimentaldataset. (d-1) EF of pharmacophore-based VSwiththe sixthexperimentaldataset. (d-2) The corresponding percentages of active compounds withthe sixthexperimentaldataset. (e-1) EF of pharmacophore-based VSwiththe seventhexperimentaldataset. (e-2) The corresponding percentages of active compounds withthe seventhexperimentaldataset. (f-1) EF of pharmacophore-based VSwiththe eighthexperimentaldataset. (f-2) The corresponding percentages of active compounds withthe eighthexperimentaldataset. The plot shows the results with four ligand groups: 32 ligands (blue); 16 ligands (red); 8 ligands (green); and 4 ligands (purple).
(a-1) (a-2)
(b-1) (b-2)
(c-1) (c-2)
(d-1) (d-2)
(e-1) (e-2)
(f-1) (f-2)
Supplementary Table S1 - Screening results with the first dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
In the table, Nos 1 to 72 represent ligands 1 to 72. “” indicates that the ligand was successfully screenedout, whereas“” indicatesthat the ligand was not screened out.
No / Dock / Phar / Both / No / Dock / Phar / Both / No / Dock / Phar / Both1 / √ / √ / √ / 25 / √ / √ / √ / 49 / √ / √ / √
2 / √ / √ / √ / 26 / ⅹ / √ / ⅹ / 50 / √ / ⅹ / ⅹ
3 / √ / ⅹ / ⅹ / 27 / √ / ⅹ / ⅹ / 51 / √ / ⅹ / ⅹ
4 / √ / √ / √ / 28 / √ / ⅹ / ⅹ / 52 / √ / ⅹ / ⅹ
5 / √ / √ / √ / 29 / √ / ⅹ / ⅹ / 53 / √ / ⅹ / ⅹ
6 / √ / ⅹ / ⅹ / 30 / √ / ⅹ / ⅹ / 54 / √ / ⅹ / ⅹ
7 / √ / ⅹ / ⅹ / 31 / √ / ⅹ / ⅹ / 55 / √ / √ / √
8 / √ / ⅹ / ⅹ / 32 / √ / ⅹ / ⅹ / 56 / √ / √ / √
9 / ⅹ / ⅹ / ⅹ / 33 / √ / √ / √ / 57 / √ / √ / √
10 / ⅹ / √ / ⅹ / 34 / √ / ⅹ / ⅹ / 58 / ⅹ / ⅹ / ⅹ
11 / √ / ⅹ / ⅹ / 35 / ⅹ / ⅹ / ⅹ / 59 / ⅹ / ⅹ / ⅹ
12 / √ / ⅹ / ⅹ / 36 / √ / ⅹ / ⅹ / 60 / ⅹ / ⅹ / ⅹ
13 / √ / ⅹ / ⅹ / 37 / √ / √ / √ / 61 / √ / √ / √
14 / √ / ⅹ / ⅹ / 38 / √ / √ / √ / 62 / √ / √ / √
15 / √ / ⅹ / ⅹ / 39 / √ / √ / √ / 63 / √ / ⅹ / ⅹ
16 / √ / √ / √ / 40 / √ / ⅹ / ⅹ / 64 / √ / ⅹ / ⅹ
17 / √ / √ / √ / 41 / √ / ⅹ / ⅹ / 65 / √ / ⅹ / ⅹ
18 / √ / ⅹ / ⅹ / 42 / √ / ⅹ / ⅹ / 66 / √ / ⅹ / ⅹ
19 / √ / ⅹ / ⅹ / 43 / √ / ⅹ / ⅹ / 67 / √ / ⅹ / ⅹ
20 / √ / ⅹ / ⅹ / 44 / √ / √ / √ / 68 / √ / ⅹ / ⅹ
21 / √ / ⅹ / ⅹ / 45 / √ / √ / √ / 69 / √ / ⅹ / ⅹ
22 / √ / ⅹ / ⅹ / 46 / √ / √ / √ / 70 / √ / ⅹ / ⅹ
23 / √ / √ / √ / 47 / √ / ⅹ / ⅹ / 71 / √ / ⅹ / ⅹ
24 / √ / √ / √ / 48 / √ / √ / √ / 72 / √ / √ / √
SupplementaryFigure S2 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the first dataset for the top 50% of the database
“Fail of both” indicates the number of ligands we failed to identifyusingboth methods.
Supplementary Table S2 - Screening results with the second dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
In the table, Nos 1 to 72 represent ligands 1 to 72. “” indicates that the ligand was successfully screenedout, whereas“” indicatesthat the ligand was not screened out.
No / Dock / Phar / Both / No / Dock / Phar / Both / No / Dock / Phar / Both1 / √ / √ / √ / 25 / √ / √ / √ / 49 / √ / √ / √
2 / √ / √ / √ / 26 / ⅹ / √ / ⅹ / 50 / √ / √ / √
3 / √ / √ / √ / 27 / √ / √ / √ / 51 / √ / √ / √
4 / √ / ⅹ / ⅹ / 28 / √ / √ / √ / 52 / √ / √ / √
5 / √ / √ / √ / 29 / √ / √ / √ / 53 / √ / √ / √
6 / √ / ⅹ / ⅹ / 30 / √ / √ / √ / 54 / √ / √ / √
7 / √ / ⅹ / ⅹ / 31 / √ / √ / √ / 55 / √ / √ / √
8 / √ / ⅹ / ⅹ / 32 / √ / √ / √ / 56 / √ / √ / √
9 / ⅹ / ⅹ / ⅹ / 33 / √ / √ / √ / 57 / √ / √ / √
10 / ⅹ / √ / ⅹ / 34 / √ / √ / √ / 58 / ⅹ / √ / ⅹ
11 / √ / √ / √ / 35 / ⅹ / √ / ⅹ / 59 / ⅹ / ⅹ / ⅹ
12 / √ / √ / √ / 36 / √ / √ / √ / 60 / ⅹ / √ / ⅹ
13 / √ / √ / √ / 37 / √ / √ / √ / 61 / √ / √ / √
14 / √ / √ / √ / 38 / √ / √ / √ / 62 / √ / √ / ⅹ
15 / √ / √ / √ / 39 / √ / √ / √ / 63 / √ / ⅹ / ⅹ
16 / √ / ⅹ / ⅹ / 40 / √ / √ / √ / 64 / √ / ⅹ / ⅹ
17 / √ / √ / √ / 41 / √ / √ / √ / 65 / √ / ⅹ / ⅹ
18 / √ / √ / √ / 42 / √ / √ / √ / 66 / √ / ⅹ / ⅹ
19 / √ / √ / √ / 43 / √ / √ / √ / 67 / √ / ⅹ / ⅹ
20 / √ / √ / √ / 44 / √ / √ / √ / 68 / √ / ⅹ / ⅹ
21 / √ / √ / √ / 45 / √ / √ / √ / 69 / √ / ⅹ / ⅹ
22 / √ / √ / √ / 46 / √ / √ / √ / 70 / √ / √ / √
23 / √ / √ / √ / 47 / √ / √ / √ / 71 / √ / √ / √
24 / √ / √ / √ / 48 / √ / √ / √ / 72 / √ / √ / √
SupplementaryFigure S3 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the second dataset for the top 50% of the database
“Fail of both” indicates the number of ligands we failed to identifyusingboth methods.
Supplementary Table S3 - Screening results with the third dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
In the table, Nos 1 to 72 represent ligands 1 to 72. “” indicates that the ligand was successfully screenedout, whereas“” indicatesthat the ligand was not screened out.
No / Dock / Phar / Both / No / Dock / Phar / Both / No / Dock / Phar / Both1 / √ / ⅹ / ⅹ / 25 / √ / √ / √ / 49 / √ / √ / √
2 / √ / √ / √ / 26 / ⅹ / √ / ⅹ / 50 / √ / √ / √
3 / √ / √ / √ / 27 / √ / √ / √ / 51 / √ / √ / √
4 / √ / √ / √ / 28 / √ / √ / √ / 52 / √ / √ / √
5 / √ / ⅹ / ⅹ / 29 / √ / √ / √ / 53 / √ / √ / √
6 / √ / ⅹ / ⅹ / 30 / √ / √ / √ / 54 / √ / √ / √
7 / √ / ⅹ / ⅹ / 31 / √ / √ / √ / 55 / √ / √ / √
8 / √ / ⅹ / ⅹ / 32 / √ / √ / √ / 56 / √ / √ / √
9 / ⅹ / √ / ⅹ / 33 / √ / √ / √ / 57 / √ / √ / √
10 / ⅹ / √ / ⅹ / 34 / √ / √ / √ / 58 / ⅹ / √ / ⅹ
11 / √ / √ / √ / 35 / ⅹ / √ / ⅹ / 59 / ⅹ / √ / ⅹ
12 / √ / √ / √ / 36 / √ / √ / √ / 60 / ⅹ / √ / ⅹ
13 / √ / √ / √ / 37 / √ / √ / √ / 61 / √ / √ / √
14 / √ / √ / √ / 38 / √ / √ / √ / 62 / √ / ⅹ / ⅹ
15 / √ / √ / √ / 39 / √ / √ / √ / 63 / √ / √ / √
16 / √ / ⅹ / ⅹ / 40 / √ / √ / √ / 64 / √ / √ / √
17 / √ / √ / √ / 41 / √ / √ / √ / 65 / √ / √ / √
18 / √ / √ / √ / 42 / √ / √ / √ / 66 / √ / √ / √
19 / √ / √ / √ / 43 / √ / √ / √ / 67 / √ / √ / √
20 / √ / √ / √ / 44 / √ / √ / √ / 68 / √ / √ / √
21 / √ / √ / √ / 45 / √ / √ / √ / 69 / √ / √ / √
22 / √ / √ / √ / 46 / √ / √ / √ / 70 / √ / √ / √
23 / √ / √ / √ / 47 / √ / √ / √ / 71 / √ / √ / √
24 / √ / √ / √ / 48 / √ / √ / √ / 72 / √ / ⅹ / ⅹ
SupplementaryFigure S4 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the third dataset for the top 50% of the database
“Fail of both” indicates the number of ligands we failed to identifyusingboth methods.
Supplementary Table S4 - Screening results with the fifth dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
In the table, Nos 1 to 72 represent ligands 1 to 72. “” indicates that the ligand was successfully screenedout, whereas“” indicatesthat the ligand was not screened out.
No / Dock / Phar / Both / No / Dock / Phar / Both / No / Dock / Phar / Both1 / √ / ⅹ / ⅹ / 25 / √ / √ / √ / 49 / √ / √ / √
2 / √ / √ / √ / 26 / ⅹ / √ / ⅹ / 50 / √ / √ / √
3 / √ / √ / √ / 27 / √ / √ / √ / 51 / √ / √ / √
4 / √ / √ / √ / 28 / √ / √ / √ / 52 / √ / √ / √
5 / √ / ⅹ / ⅹ / 29 / √ / √ / √ / 53 / √ / √ / √
6 / √ / ⅹ / ⅹ / 30 / √ / √ / √ / 54 / √ / √ / √
7 / √ / ⅹ / ⅹ / 31 / √ / √ / √ / 55 / √ / √ / √
8 / √ / ⅹ / ⅹ / 32 / √ / √ / √ / 56 / √ / √ / √
9 / ⅹ / √ / ⅹ / 33 / √ / √ / √ / 57 / √ / √ / √
10 / ⅹ / √ / ⅹ / 34 / √ / √ / √ / 58 / ⅹ / √ / ⅹ
11 / √ / √ / √ / 35 / ⅹ / √ / ⅹ / 59 / ⅹ / √ / ⅹ
12 / √ / √ / √ / 36 / √ / √ / √ / 60 / ⅹ / √ / ⅹ
13 / √ / √ / √ / 37 / √ / √ / √ / 61 / √ / √ / √
14 / √ / √ / √ / 38 / √ / √ / √ / 62 / √ / ⅹ / ⅹ
15 / √ / √ / √ / 39 / √ / √ / √ / 63 / √ / √ / √
16 / √ / √ / √ / 40 / √ / √ / √ / 64 / √ / √ / √
17 / √ / √ / √ / 41 / √ / √ / √ / 65 / √ / √ / √
18 / √ / √ / √ / 42 / √ / √ / √ / 66 / √ / √ / √
19 / √ / √ / √ / 43 / √ / √ / √ / 67 / √ / √ / √
20 / √ / √ / √ / 44 / √ / √ / √ / 68 / √ / √ / √
21 / √ / √ / √ / 45 / √ / √ / √ / 69 / √ / √ / √
22 / √ / √ / √ / 46 / √ / √ / √ / 70 / √ / √ / √
23 / √ / √ / √ / 47 / √ / √ / √ / 71 / √ / √ / √
24 / √ / √ / √ / 48 / √ / √ / √ / 72 / √ / √ / √
SupplementaryFigure S5 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the fifth dataset for the top 50% of the database
“Fail of both” indicates the number of ligands we failed to identifyusingboth methods.
Supplementary Table S5 - Screening results with the sixth dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
In the table, Nos 1 to 72 represent ligands 1 to 72. “” indicates that the ligand was successfully screenedout, whereas“” indicatesthat the ligand was not screened out.
No / Dock / Phar / Both / No / Dock / Phar / Both / No / Dock / Phar / Both1 / √ / ⅹ / ⅹ / 25 / √ / √ / √ / 49 / √ / √ / √
2 / √ / √ / √ / 26 / ⅹ / √ / ⅹ / 50 / √ / √ / √
3 / √ / √ / √ / 27 / √ / √ / √ / 51 / √ / √ / √
4 / √ / √ / √ / 28 / √ / √ / √ / 52 / √ / √ / √
5 / √ / ⅹ / ⅹ / 29 / √ / √ / √ / 53 / √ / √ / √
6 / √ / √ / √ / 30 / √ / √ / √ / 54 / √ / √ / √
7 / √ / √ / √ / 31 / √ / √ / √ / 55 / √ / √ / √
8 / √ / √ / √ / 32 / √ / √ / √ / 56 / √ / √ / √
9 / ⅹ / √ / ⅹ / 33 / √ / √ / √ / 57 / √ / √ / √
10 / ⅹ / √ / ⅹ / 34 / √ / √ / √ / 58 / ⅹ / √ / ⅹ
11 / √ / ⅹ / ⅹ / 35 / ⅹ / √ / ⅹ / 59 / ⅹ / ⅹ / ⅹ
12 / √ / √ / √ / 36 / √ / √ / √ / 60 / ⅹ / √ / ⅹ
13 / √ / √ / √ / 37 / √ / √ / √ / 61 / √ / √ / √
14 / √ / ⅹ / ⅹ / 38 / √ / √ / √ / 62 / √ / ⅹ / ⅹ
15 / √ / √ / √ / 39 / √ / √ / √ / 63 / √ / √ / √
16 / √ / ⅹ / ⅹ / 40 / √ / √ / √ / 64 / √ / √ / √
17 / √ / √ / √ / 41 / √ / √ / √ / 65 / √ / √ / √
18 / √ / √ / √ / 42 / √ / √ / √ / 66 / √ / ⅹ / ⅹ
19 / √ / √ / √ / 43 / √ / √ / √ / 67 / √ / ⅹ / ⅹ
20 / √ / √ / √ / 44 / √ / √ / √ / 68 / √ / √ / √
21 / √ / √ / √ / 45 / √ / √ / √ / 69 / √ / √ / √
22 / √ / √ / √ / 46 / √ / √ / √ / 70 / √ / ⅹ / ⅹ
23 / √ / √ / √ / 47 / √ / √ / √ / 71 / √ / ⅹ / ⅹ
24 / √ / √ / √ / 48 / √ / √ / √ / 72 / √ / √ / √
SupplementaryFigure S6 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the sixth dataset for the top 50% of the database
“Fail of both” indicates the number of ligands we failed to identifyusingboth methods.
Supplementary Table S6 - Screening results with the seventh dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
In the table, Nos 1 to 72 represent ligands 1 to 72. “” indicates that the ligand was successfully screenedout, whereas“” indicatesthat the ligand was not screened out.
No / Dock / Phar / Both / No / Dock / Phar / Both / No / Dock / Phar / Both1 / √ / √ / √ / 25 / √ / √ / √ / 49 / √ / √ / √
2 / √ / √ / √ / 26 / ⅹ / √ / ⅹ / 50 / √ / √ / √
3 / √ / √ / √ / 27 / √ / √ / √ / 51 / √ / √ / √
4 / √ / ⅹ / ⅹ / 28 / √ / √ / √ / 52 / √ / √ / √
5 / √ / √ / √ / 29 / √ / √ / √ / 53 / √ / √ / √
6 / √ / ⅹ / ⅹ / 30 / √ / √ / √ / 54 / √ / √ / √
7 / √ / ⅹ / ⅹ / 31 / √ / √ / √ / 55 / √ / √ / √
8 / √ / ⅹ / ⅹ / 32 / √ / √ / √ / 56 / √ / √ / √
9 / ⅹ / ⅹ / ⅹ / 33 / √ / √ / √ / 57 / √ / √ / √
10 / ⅹ / ⅹ / ⅹ / 34 / √ / √ / √ / 58 / ⅹ / √ / ⅹ
11 / √ / √ / √ / 35 / ⅹ / √ / ⅹ / 59 / ⅹ / ⅹ / ⅹ
12 / √ / √ / √ / 36 / √ / √ / √ / 60 / ⅹ / ⅹ / ⅹ
13 / √ / √ / √ / 37 / √ / √ / √ / 61 / √ / ⅹ / ⅹ
14 / √ / √ / √ / 38 / √ / √ / √ / 62 / √ / √ / √
15 / √ / √ / √ / 39 / √ / √ / √ / 63 / √ / √ / √
16 / √ / ⅹ / ⅹ / 40 / √ / √ / √ / 64 / √ / √ / √
17 / √ / √ / √ / 41 / √ / √ / √ / 65 / √ / √ / √
18 / √ / √ / √ / 42 / √ / √ / √ / 66 / √ / ⅹ / ⅹ
19 / √ / √ / √ / 43 / √ / √ / √ / 67 / √ / ⅹ / ⅹ
20 / √ / √ / √ / 44 / √ / √ / √ / 68 / √ / √ / √
21 / √ / √ / √ / 45 / √ / √ / √ / 69 / √ / √ / √
22 / √ / √ / √ / 46 / √ / √ / √ / 70 / √ / √ / √
23 / √ / √ / √ / 47 / √ / √ / √ / 71 / √ / √ / √
24 / √ / √ / √ / 48 / √ / √ / √ / 72 / √ / √ / √
SupplementaryFigure S7 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the seventh dataset for the top 50% of the database
“Fail of both” indicates the number of ligands we failed to identifyusingboth methods.
Supplementary Table S7 - Screening results with the eighth dataset for the top 50% of the database using dock- and pharmacophore- based VS,and a combination of both
In the table, Nos 1 to 72 represent ligands 1 to 72. “” indicates that the ligand was successfully screenedout, whereas“” indicatesthat the ligand was not screened out.
No / Dock / Phar / Both / No / Dock / Phar / Both / No / Dock / Phar / Both1 / √ / ⅹ / ⅹ / 25 / √ / √ / √ / 49 / √ / √ / √
2 / √ / √ / √ / 26 / ⅹ / √ / ⅹ / 50 / √ / √ / √
3 / √ / √ / √ / 27 / √ / √ / √ / 51 / √ / √ / √
4 / √ / ⅹ / ⅹ / 28 / √ / √ / √ / 52 / √ / √ / √
5 / √ / √ / √ / 29 / √ / √ / √ / 53 / √ / √ / √
6 / √ / ⅹ / ⅹ / 30 / √ / √ / √ / 54 / √ / √ / √
7 / √ / ⅹ / ⅹ / 31 / √ / √ / √ / 55 / √ / √ / √
8 / √ / ⅹ / ⅹ / 32 / √ / √ / √ / 56 / √ / √ / √
9 / ⅹ / √ / ⅹ / 33 / √ / √ / √ / 57 / √ / √ / √
10 / ⅹ / ⅹ / ⅹ / 34 / √ / √ / √ / 58 / ⅹ / √ / ⅹ
11 / √ / ⅹ / ⅹ / 35 / ⅹ / √ / ⅹ / 59 / ⅹ / ⅹ / ⅹ
12 / √ / √ / √ / 36 / √ / √ / √ / 60 / ⅹ / ⅹ / ⅹ
13 / √ / √ / √ / 37 / √ / √ / √ / 61 / √ / √ / √
14 / √ / ⅹ / ⅹ / 38 / √ / √ / √ / 62 / √ / √ / √
15 / √ / √ / √ / 39 / √ / √ / √ / 63 / √ / √ / √
16 / √ / ⅹ / ⅹ / 40 / √ / √ / √ / 64 / √ / √ / √
17 / √ / √ / √ / 41 / √ / √ / √ / 65 / √ / √ / √
18 / √ / √ / √ / 42 / √ / √ / √ / 66 / √ / ⅹ / ⅹ
19 / √ / √ / √ / 43 / √ / √ / √ / 67 / √ / ⅹ / ⅹ
20 / √ / √ / √ / 44 / √ / √ / √ / 68 / √ / √ / √
21 / √ / √ / √ / 45 / √ / √ / √ / 69 / √ / √ / √
22 / √ / √ / √ / 46 / √ / √ / √ / 70 / √ / √ / √
23 / √ / √ / √ / 47 / √ / √ / √ / 71 / √ / √ / √
24 / √ / √ / √ / 48 / √ / √ / √ / 72 / √ / √ / √
SupplementaryFigure S8 - Number of ligands identified by docking- and pharmacophore- based VS,and a combination of both,with the eighth dataset for the top 50% of the database
“Fail of both” indicates the number of ligands we failed to identifyusingboth methods.