diff options
| author | Tinka <38259497+tinkavidovic@users.noreply.github.com> | 2020-03-02 10:51:44 +0100 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2020-03-02 10:51:44 +0100 |
| commit | f913aa8afc5a1aa9416ffdb44a1da539aecaeba3 (patch) | |
| tree | 466c5da01baf59cb581e457165129790ef3ca832 | |
| parent | afba1d8568475ff987b638d905a95db530560ae6 (diff) | |
Add files via upload
| -rw-r--r-- | valproic_acid_binding_energy.sdf | 32 | ||||
| -rw-r--r-- | valproic_acid_inding_energy.csv | 10 |
2 files changed, 42 insertions, 0 deletions
diff --git a/valproic_acid_binding_energy.sdf b/valproic_acid_binding_energy.sdf new file mode 100644 index 0000000..347be36 --- /dev/null +++ b/valproic_acid_binding_energy.sdf @@ -0,0 +1,32 @@ +6lu7cov_valproic_acid_0
+ OpenBabel03022010313D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ -35.1260 14.0100 54.2980 C 0 0 0 0 0
+ -35.7440 14.5480 54.2110 C 0 0 0 0 0
+ -36.5230 14.3020 54.3270 C 0 0 0 0 0
+ -34.3460 14.2560 54.1810 C 0 0 0 0 0
+ -34.1860 15.0390 53.9790 C 0 0 0 0 0
+ -34.8060 15.5770 53.8920 C 0 0 0 0 0
+ -34.6470 16.3620 53.6890 C 0 0 0 0 0
+ -33.8870 12.9340 54.4710 O 0 0 0 0 0
+ -33.7270 13.7170 54.2680 C 0 0 0 0 0
+ -32.9480 13.9630 54.1520 O 0 0 0 0 0
+ -32.7660 14.8530 53.9220 H 0 0 0 0 0
+ 4 1 1 0 0 0
+ 2 1 2 0 0 0
+ 6 2 1 0 0 0
+ 2 3 1 0 0 0
+ 5 4 2 0 0 0
+ 4 9 1 0 0 0
+ 6 5 1 0 0 0
+ 7 6 2 0 0 0
+ 9 8 2 0 0 0
+ 10 9 1 0 0 0
+ 11 10 1 0 0 0
+M RAD 4 1 2 3 4 5 2 7 3
+M END
+> <Vina Binding Affinity>
+-6.3
+
+$$$$
diff --git a/valproic_acid_inding_energy.csv b/valproic_acid_inding_energy.csv new file mode 100644 index 0000000..5ee1df2 --- /dev/null +++ b/valproic_acid_inding_energy.csv @@ -0,0 +1,10 @@ +Ligand,Binding Affinity,rmsd/ub, rmsd/lb
+6lu7cov_valproic_acid,-6.3,0.0,0.0
+6lu7cov_valproic_acid,-6.2,29.292,28.616
+6lu7cov_valproic_acid,-6.2,29.335,28.523
+6lu7cov_valproic_acid,-6.2,29.563,28.743
+6lu7cov_valproic_acid,-6.1,27.663,26.801
+6lu7cov_valproic_acid,-6.0,29.286,28.436
+6lu7cov_valproic_acid,-5.8,16.768,16.696
+6lu7cov_valproic_acid,-5.7,17.007,16.537
+6lu7cov_valproic_acid,-5.6,23.538,23.074
|