From f913aa8afc5a1aa9416ffdb44a1da539aecaeba3 Mon Sep 17 00:00:00 2001 From: Tinka <38259497+tinkavidovic@users.noreply.github.com> Date: Mon, 2 Mar 2020 10:51:44 +0100 Subject: Add files via upload --- valproic_acid_binding_energy.sdf | 32 ++++++++++++++++++++++++++++++++ valproic_acid_inding_energy.csv | 10 ++++++++++ 2 files changed, 42 insertions(+) create mode 100644 valproic_acid_binding_energy.sdf create mode 100644 valproic_acid_inding_energy.csv 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 +> +-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 -- cgit v1.2.3