Datasets:

Kingldore
/

bigbind-docked

protein_id large_string	ligand_smiles large_string	label int8	n_poses int16	gnina_best_minimized_affinity float64	gnina_mean_minimized_affinity float64	gnina_std_minimized_affinity float64	gnina_best_cnn_score float64	gnina_mean_cnn_score float64	gnina_std_cnn_score float64	gnina_best_cnn_affinity float64	gnina_mean_cnn_affinity float64	gnina_std_cnn_affinity float64	gnina_best_cnn_vs float64	gnina_mean_cnn_vs float64	gnina_std_cnn_vs float64	gnina_best_cnn_affinity_var float64	gnina_mean_cnn_affinity_var float64	gnina_docked_status bool	docked_pose_sdf_path large_string	compressed_docked_pose_sdf_path large_string
IMDH2_HUMAN_1_514_0	COc1cc(NC(=O)C(=O)NC(C)(C)C)ccc1-c1cnco1	1	9	2.01972	-5.111192	2.72766	0.267157	0.145481	0.059378	4.653532	4.668375	0.148994	1.243222	0.680131	0.280639	0.44707	0.601983	true	IMDH2_HUMAN_1_514_0/mol_21671.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21671.sdf
IMDH2_HUMAN_1_514_0	COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CO)o2)ccc1-c1cnco1	1	9	-10.00601	-8.507477	0.964386	0.498935	0.274883	0.102064	5.367841	5.183866	0.259209	2.678205	1.426301	0.545272	2.776418	1.99173	true	IMDH2_HUMAN_1_514_0/mol_21672.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21672.sdf
IMDH2_HUMAN_1_514_0	Cc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cnco1	1	9	-7.58865	-7.323011	1.564107	0.275489	0.176581	0.048753	5.322375	5.414961	0.252086	1.466258	0.955465	0.260568	3.181884	2.270224	true	IMDH2_HUMAN_1_514_0/mol_21673.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21673.sdf
IMDH2_HUMAN_1_514_0	CN(C(=O)CN1CCOCC1)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Br)c2)o1	1	9	-3.04072	-4.829667	1.829956	0.253689	0.177827	0.034073	5.257303	5.081009	0.246737	1.333722	0.904277	0.183815	2.497374	2.670976	true	IMDH2_HUMAN_1_514_0/mol_21674.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21674.sdf
IMDH2_HUMAN_1_514_0	Cc1ccc(NC(=O)Nc2ccc3cnccc3c2)cc1	1	9	-6.09305	-7.120841	1.489714	0.439431	0.375345	0.03926	4.598122	4.831358	0.304191	2.020557	1.808827	0.178399	0.338743	0.222606	true	IMDH2_HUMAN_1_514_0/mol_24.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_24.sdf
IMDH2_HUMAN_1_514_0	Cc1cccc(NC(=O)Nc2ccc(-c3cnco3)cc2)c1	1	9	-5.96449	-7.271827	0.835068	0.418647	0.337734	0.053813	4.62955	4.863724	0.288118	1.938145	1.645841	0.286634	0.131088	0.457555	true	IMDH2_HUMAN_1_514_0/mol_21675.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21675.sdf
IMDH2_HUMAN_1_514_0	CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccccc2)n1	1	9	-7.66348	-6.135577	2.226964	0.33501	0.176607	0.096225	5.081033	4.842907	0.255877	1.702194	0.864422	0.49199	2.551641	1.38749	true	IMDH2_HUMAN_1_514_0/mol_21676.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21676.sdf
IMDH2_HUMAN_1_514_0	COc1cc(NC(=O)/C=C/c2ccco2)ccc1-c1cnco1	1	9	2.42023	-0.966906	10.202488	0.412035	0.261774	0.070466	3.901655	4.430912	0.382808	1.607619	1.148357	0.274365	0.255893	0.516439	true	IMDH2_HUMAN_1_514_0/mol_21677.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21677.sdf
IMDH2_HUMAN_1_514_0	COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-n1cncn1	1	9	-8.51567	-7.667866	0.678459	0.284867	0.211668	0.042133	5.041958	4.816167	0.137061	1.436289	1.023766	0.22517	1.438675	1.359493	true	IMDH2_HUMAN_1_514_0/mol_21678.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21678.sdf
IMDH2_HUMAN_1_514_0	COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1ncco1	1	9	-9.009	-2.812426	11.091201	0.325585	0.214127	0.079215	4.970041	4.737783	0.153953	1.618172	1.020582	0.397328	1.557903	1.011761	true	IMDH2_HUMAN_1_514_0/mol_21679.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21679.sdf
IMDH2_HUMAN_1_514_0	C=Cc1c(N)ccc2cnccc12	1	9	-4.83945	-5.455443	0.380846	0.527431	0.448656	0.039321	4.297801	4.554378	0.221703	2.266793	2.043485	0.204683	0.210663	0.168647	true	IMDH2_HUMAN_1_514_0/mol_25.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_25.sdf
IMDH2_HUMAN_1_514_0	O=C(Nc1ccccc1)Nc1ccc2cnccc2c1Br	1	9	-8.91133	-5.625148	4.472321	0.590796	0.371027	0.113522	5.695786	5.125397	0.583813	3.36505	1.94006	0.754407	0.015697	0.324779	true	IMDH2_HUMAN_1_514_0/mol_26.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_26.sdf
IMDH2_HUMAN_1_514_0	O=C(Nc1ccccc1)Nc1ccc2cnccc2c1Cl	1	9	-3.75452	2.501934	23.947796	0.637218	0.457084	0.108733	5.806729	5.3777	0.562926	3.700154	2.482209	0.718449	0.695167	0.444603	true	IMDH2_HUMAN_1_514_0/mol_27.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_27.sdf
IMDH2_HUMAN_1_514_0	c1ccc(-c2cnc(Nc3ccc4cncnc4c3)o2)cc1	1	9	-6.88591	-6.497538	1.74637	0.40485	0.333888	0.049403	5.392477	4.712461	0.430646	2.183146	1.581964	0.323639	0.88634	0.935561	true	IMDH2_HUMAN_1_514_0/mol_28.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_28.sdf
IMDH2_HUMAN_1_514_0	c1ccc(-c2cnc(Nc3ccc4cnccc4c3)o2)cc1	1	9	-6.98552	-7.023133	1.031454	0.526319	0.353035	0.100677	4.437634	4.487004	0.286985	2.335612	1.584695	0.473221	0.884175	1.071389	true	IMDH2_HUMAN_1_514_0/mol_29.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_29.sdf
IMDH2_HUMAN_1_514_0	COc1cc2[nH]c(Cc3ccccc3)cc2cc1-c1cnco1	1	9	-7.271	-6.533687	1.218683	0.472707	0.331251	0.081342	5.222735	4.964577	0.411089	2.468824	1.664308	0.49425	0.558771	1.094232	true	IMDH2_HUMAN_1_514_0/mol_5.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_5.sdf
IMDH2_HUMAN_1_514_0	COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CO)o2)ccc1-c1cocn1	1	9	-7.39056	-7.467794	1.103391	0.24127	0.195421	0.035086	5.651052	5.279598	0.40902	1.363431	1.037505	0.233217	0.478977	1.32966	true	IMDH2_HUMAN_1_514_0/mol_21680.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21680.sdf
IMDH2_HUMAN_1_514_0	COc1cc2nc(-c3ccccc3)cc(O)c2cc1-c1cocn1	1	9	7.17169	-5.191423	4.554465	0.467942	0.223103	0.097357	4.77273	4.824415	0.280437	2.233359	1.077918	0.466275	0.007196	0.747733	true	IMDH2_HUMAN_1_514_0/mol_21681.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21681.sdf
IMDH2_HUMAN_1_514_0	CN(C(=O)CO)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Cl)c2)o1	1	9	-10.73285	-8.522747	1.150007	0.428993	0.223847	0.092938	5.246023	5.215013	0.380485	2.250506	1.174766	0.501867	3.046656	2.016627	true	IMDH2_HUMAN_1_514_0/mol_21682.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21682.sdf
IMDH2_HUMAN_1_514_0	CNc1nc(Nc2ccc(-c3cocn3)c(OC)c2)nc(-c2ccccc2)n1	1	9	-7.94569	-0.162896	13.429892	0.255422	0.112017	0.070665	4.626771	4.479554	0.229017	1.18178	0.51146	0.339869	1.810113	1.71332	true	IMDH2_HUMAN_1_514_0/mol_21683.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21683.sdf
IMDH2_HUMAN_1_514_0	Clc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cnco1	1	9	21.68456	-3.085766	8.838039	0.327454	0.258361	0.046258	4.946862	5.059916	0.313115	1.619868	1.30773	0.247768	0.855341	1.088125	true	IMDH2_HUMAN_1_514_0/mol_21684.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21684.sdf
IMDH2_HUMAN_1_514_0	CC(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)c(Br)c1	1	9	-6.21154	-4.951374	1.13322	0.322033	0.174638	0.061136	5.479207	4.676111	0.441764	1.764487	0.829258	0.361316	1.057617	0.468198	true	IMDH2_HUMAN_1_514_0/mol_21685.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21685.sdf
IMDH2_HUMAN_1_514_0	Cc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(Cl)c2)c1	1	9	54.62107	11.4479	28.090448	0.467053	0.308552	0.085977	5.607881	5.404445	0.166181	2.61918	1.677879	0.514118	1.058549	0.699594	true	IMDH2_HUMAN_1_514_0/mol_21686.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21686.sdf
IMDH2_HUMAN_1_514_0	Cc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CO)o2)ccc1-c1cnco1	1	9	-10.73614	-8.771642	1.002949	0.407933	0.227904	0.081649	5.132372	5.103586	0.235467	2.093665	1.158068	0.406351	2.889137	2.131368	true	IMDH2_HUMAN_1_514_0/mol_21687.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21687.sdf
IMDH2_HUMAN_1_514_0	CCc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cnco1	1	9	-6.31476	-5.937869	1.529279	0.273506	0.193267	0.062198	5.534017	5.2803	0.391751	1.513588	1.041476	0.401357	2.888441	3.046872	true	IMDH2_HUMAN_1_514_0/mol_21688.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21688.sdf
IMDH2_HUMAN_1_514_0	CCc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CO)o2)ccc1-c1cnco1	1	9	-7.50475	-7.396368	1.381704	0.264967	0.210531	0.038795	5.768829	5.390859	0.259657	1.52855	1.140318	0.245617	0.914317	1.747182	true	IMDH2_HUMAN_1_514_0/mol_21689.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21689.sdf
IMDH2_HUMAN_1_514_0	COc1cc(Nc2cc(-c3ccccc3)on2)ccc1-c1cnco1	1	9	-6.7779	-5.94423	1.791216	0.360224	0.262596	0.049063	4.86097	4.824019	0.191209	1.75104	1.264182	0.233527	0.5667	1.265664	true	IMDH2_HUMAN_1_514_0/mol_21505.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21505.sdf
IMDH2_HUMAN_1_514_0	COc1cc(Nc2noc(-c3ccccc3)n2)ccc1-c1cnco1	1	9	4.88266	-5.894884	3.884966	0.392142	0.177554	0.082902	4.773998	4.647276	0.240527	1.872087	0.832843	0.409979	0.088193	0.702846	true	IMDH2_HUMAN_1_514_0/mol_21506.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21506.sdf
IMDH2_HUMAN_1_514_0	COc1cc(Nc2nc(-c3ccccc3)cs2)ccc1-c1cnco1	1	9	-7.98376	-5.947258	1.773803	0.367062	0.139646	0.081458	5.084923	4.293139	0.370952	1.86648	0.624017	0.445356	1.995311	1.753443	true	IMDH2_HUMAN_1_514_0/mol_21507.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21507.sdf
IMDH2_HUMAN_1_514_0	COc1cc(Nc2cnc(-c3ccccc3)s2)ccc1-c1cnco1	1	9	-3.25279	6.465198	29.806623	0.507579	0.277754	0.101286	5.749099	4.909616	0.385988	2.918122	1.399729	0.637798	0.197629	1.134963	true	IMDH2_HUMAN_1_514_0/mol_21508.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21508.sdf
IMDH2_HUMAN_1_514_0	COc1cc(Nc2n[nH]c(-c3ccccc3)n2)ccc1-c1cnco1	1	9	-7.05752	3.43097	29.627087	0.310317	0.233499	0.047239	4.968704	4.757406	0.34494	1.541875	1.11415	0.253783	0.857859	1.485293	true	IMDH2_HUMAN_1_514_0/mol_21509.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21509.sdf
IMDH2_HUMAN_1_514_0	COc1cc(Nc2nnc(-c3ccccc3)o2)ccc1-c1cnco1	1	9	-7.02802	-6.859072	0.775078	0.473637	0.28812	0.10973	5.60096	5.169194	0.234174	2.652822	1.49845	0.615957	0.013308	0.735071	true	IMDH2_HUMAN_1_514_0/mol_21510.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21510.sdf
IMDH2_HUMAN_1_514_0	COc1cc(Nc2nc(N)n(-c3ccccc3)n2)ccc1-c1cnco1	1	9	-8.36312	-6.324551	1.28636	0.344749	0.269949	0.044734	4.802994	4.775461	0.383302	1.655828	1.297119	0.271491	2.216034	1.394052	true	IMDH2_HUMAN_1_514_0/mol_21511.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21511.sdf
IMDH2_HUMAN_1_514_0	COc1cc(Nc2nnc(-c3ccccc3)s2)ccc1-c1cnco1	1	9	2.72268	1.885301	10.250301	0.494166	0.258154	0.118246	5.289462	4.916721	0.349244	2.613874	1.30136	0.669301	0.219675	0.515017	true	IMDH2_HUMAN_1_514_0/mol_21512.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21512.sdf
IMDH2_HUMAN_1_514_0	COc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccccc2)n1	1	9	-7.97749	-5.543432	1.8168	0.381925	0.272913	0.057208	5.17189	4.893857	0.239406	1.975272	1.347165	0.340693	2.267241	1.808603	true	IMDH2_HUMAN_1_514_0/mol_21513.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21513.sdf
IMDH2_HUMAN_1_514_0	COc1cc(NC2=NCC(c3ccccc3)O2)ccc1-c1cnco1	1	9	-8.70263	-8.228081	0.693071	0.446393	0.303993	0.106381	4.901905	4.94989	0.190966	2.188174	1.50746	0.537479	2.083479	1.18738	true	IMDH2_HUMAN_1_514_0/mol_21514.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21514.sdf
IMDH2_HUMAN_1_514_0	COc1cc(-c2ccccc2)nc(Nc2ccc(-c3cnco3)c(OC)c2)n1	1	9	-5.2586	-6.574962	1.645149	0.315812	0.249533	0.051318	4.768841	4.785387	0.123401	1.506055	1.196703	0.256611	2.937475	2.319061	true	IMDH2_HUMAN_1_514_0/mol_21515.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21515.sdf
IMDH2_HUMAN_1_514_0	COc1cc(N/C(=N/c2cccc(CNC(=O)OCC3CCOC3)c2)NC#N)ccc1-c1cnco1	1	9	-9.11817	-8.478827	0.484653	0.387937	0.33171	0.042264	5.753325	5.714072	0.264126	2.231929	1.902168	0.303116	1.759048	1.395345	true	IMDH2_HUMAN_1_514_0/mol_21518.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21518.sdf
IMDH2_HUMAN_1_514_0	COc1cc(NC(=O)c2ccccc2)ccc1-c1cnco1	1	9	-6.1733	-4.129746	7.308037	0.271918	0.160053	0.044976	4.308156	4.023346	0.347044	1.171466	0.651554	0.219348	1.183998	0.959922	true	IMDH2_HUMAN_1_514_0/mol_21519.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21519.sdf
IMDH2_HUMAN_1_514_0	COc1cc2[nH]c(-c3ccccc3)c(C=O)c2cc1-c1cnco1	1	9	-4.12147	-2.832822	2.871013	0.24586	0.206968	0.028266	4.718622	4.330936	0.407067	1.160122	0.900538	0.177769	1.060054	0.567426	true	IMDH2_HUMAN_1_514_0/mol_10.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_10.sdf
IMDH2_HUMAN_1_514_0	COc1cc2[nH]c(-c3csc4ccccc34)c(C=O)c2cc1-c1cnco1	1	9	-7.75965	0.557378	8.743656	0.345004	0.177757	0.063809	5.687694	4.693592	0.670247	1.962277	0.855634	0.416555	0.8046	0.796017	true	IMDH2_HUMAN_1_514_0/mol_11.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_11.sdf
IMDH2_HUMAN_1_514_0	COc1cc2[nH]c(-c3csc4ccccc34)c(C#N)c2cc1-c1cnco1	1	9	-4.96593	2.335034	18.007003	0.358641	0.255781	0.084797	5.664986	5.239393	0.464707	2.031696	1.360956	0.511443	1.231821	1.550399	true	IMDH2_HUMAN_1_514_0/mol_12.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_12.sdf
IMDH2_HUMAN_1_514_0	COc1cc2[nH]c3c(c2cc1-c1cnco1)CCCC(=O)C3	1	9	-7.01061	-5.245233	2.873015	0.377082	0.222694	0.100848	4.549417	4.479919	0.504678	1.715505	1.033476	0.549101	2.723174	1.620049	true	IMDH2_HUMAN_1_514_0/mol_13.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_13.sdf
IMDH2_HUMAN_1_514_0	COc1cc2[nH]c(-c3csc4ccccc34)cc2cc1-c1cnco1	1	9	-8.4374	-5.591351	2.758015	0.413802	0.232605	0.073641	5.188436	4.64778	0.540167	2.146987	1.103541	0.437885	2.641912	1.641719	true	IMDH2_HUMAN_1_514_0/mol_14.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_14.sdf
IMDH2_HUMAN_1_514_0	CC(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)c(Cl)c1	1	9	12.96644	-2.834681	7.519036	0.179008	0.111625	0.029664	5.236219	4.788123	0.304807	0.937327	0.540774	0.171902	0.268457	0.445797	true	IMDH2_HUMAN_1_514_0/mol_21690.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21690.sdf
IMDH2_HUMAN_1_514_0	COc1cc2[nH]c3c(c2cc1-c1cnco1)CC(=O)CC3	1	9	-5.9721	-3.11816	4.769938	0.608365	0.402062	0.120421	5.113901	4.605627	0.584271	3.111116	1.882928	0.697441	0.116206	0.644109	true	IMDH2_HUMAN_1_514_0/mol_15.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_15.sdf
IMDH2_HUMAN_1_514_0	Cc1cccc(NC(=O)Nc2ccc3cnccc3c2)c1	1	9	-5.38119	9.211601	44.278585	0.400118	0.267368	0.090405	4.289958	4.769666	0.429634	1.71649	1.279289	0.45067	0.555458	0.316685	true	IMDH2_HUMAN_1_514_0/mol_16.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_16.sdf
IMDH2_HUMAN_1_514_0	O=C(NCc1ccccc1)Nc1ccc2cnccc2c1	1	9	-6.27667	-6.806096	1.402369	0.465088	0.303719	0.068117	5.52421	4.878251	0.322259	2.569244	1.49468	0.425497	0.116325	0.563334	true	IMDH2_HUMAN_1_514_0/mol_17.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_17.sdf
IMDH2_HUMAN_1_514_0	Nc1ccc2cnccc2c1Cl	1	9	-6.08787	-5.502287	0.435151	0.682111	0.534158	0.08039	4.988756	4.60819	0.26305	3.402886	2.464939	0.426364	0.259951	0.191269	true	IMDH2_HUMAN_1_514_0/mol_18.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_18.sdf
IMDH2_HUMAN_1_514_0	Cc1ccccc1NC(=O)Nc1ccc2cnccc2c1	1	9	26.22051	8.817213	30.51895	0.581838	0.452385	0.081235	5.022316	4.979965	0.51239	2.922175	2.282739	0.571364	0.339555	0.327357	true	IMDH2_HUMAN_1_514_0/mol_19.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_19.sdf
IMDH2_HUMAN_1_514_0	Cc1cccc(NC(=O)Nc2ccc3cncnc3c2)c1	1	9	-9.08644	-5.777123	3.358909	0.457831	0.381105	0.037751	5.00663	4.930246	0.370427	2.29219	1.876656	0.21433	0.097976	0.191786	true	IMDH2_HUMAN_1_514_0/mol_20.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_20.sdf
IMDH2_HUMAN_1_514_0	Nc1ccc2cnccc2c1Br	1	9	-5.33704	-5.490803	0.225043	0.533587	0.443655	0.040056	5.012807	4.425063	0.306702	2.674766	1.970992	0.296346	0.38524	0.182137	true	IMDH2_HUMAN_1_514_0/mol_21.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21.sdf
IMDH2_HUMAN_1_514_0	O=C(Nc1ccccc1)Nc1ccc2cnccc2c1	1	9	-6.83832	18.312398	40.897951	0.618052	0.415943	0.090543	4.342879	4.67725	0.358038	2.684123	1.945792	0.423643	0.443633	0.21249	true	IMDH2_HUMAN_1_514_0/mol_22.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_22.sdf
IMDH2_HUMAN_1_514_0	C=CCc1c(N)ccc2cnccc12	1	9	-5.81968	-5.46449	0.342389	0.451482	0.385617	0.039864	4.805522	4.622322	0.202279	2.169607	1.787041	0.234695	0.135221	0.356496	true	IMDH2_HUMAN_1_514_0/mol_23.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_23.sdf
IMDH2_HUMAN_1_514_0	COc1cc2[nH]c(-c3ccccc3)cc2cc1-c1cnco1	1	9	-2.61156	0.198647	12.444383	0.532088	0.279586	0.110902	5.095392	4.624037	0.428054	2.711197	1.312461	0.595862	0.058262	0.931149	true	IMDH2_HUMAN_1_514_0/mol_6.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_6.sdf
IMDH2_HUMAN_1_514_0	COc1cc2[nH]c(-c3ccccc3)c(C#N)c2cc1-c1cnco1	1	9	-5.67097	-3.976479	4.380854	0.340051	0.229861	0.096823	5.179975	4.930922	0.315995	1.761454	1.124535	0.466573	0.771025	0.833484	true	IMDH2_HUMAN_1_514_0/mol_7.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_7.sdf
IMDH2_HUMAN_1_514_0	COc1cc2[nH]c(Cc3ccccc3)c(C#N)c2cc1-c1cnco1	1	9	-7.41751	-5.802582	1.610136	0.400672	0.321209	0.05045	5.701441	5.397053	0.301725	2.284407	1.740115	0.327461	0.822911	1.007246	true	IMDH2_HUMAN_1_514_0/mol_8.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_8.sdf
IMDH2_HUMAN_1_514_0	COc1cc2[nH]c(Cc3ccccc3)c(C=O)c2cc1-c1cnco1	1	9	-6.53991	-5.33358	2.613444	0.344679	0.244277	0.070967	4.875559	4.751983	0.35377	1.680504	1.17446	0.385471	2.185706	1.753997	true	IMDH2_HUMAN_1_514_0/mol_9.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_9.sdf
IMDH2_HUMAN_1_514_0	CN(C(=O)CO)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Br)c2)o1	1	9	-7.74438	-7.826724	0.941639	0.250568	0.182482	0.040186	6.008595	5.401	0.314539	1.505563	0.991691	0.258656	1.153594	1.621311	true	IMDH2_HUMAN_1_514_0/mol_21691.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21691.sdf
IMDH2_HUMAN_1_514_0	Cc1cccc(NC(=O)Nc2ccc(-c3ocnc3C)cc2)c1	1	9	-8.44882	-5.85691	3.862129	0.47045	0.332646	0.076161	5.655184	5.160541	0.28477	2.660484	1.7236	0.449108	0.122847	0.273942	true	IMDH2_HUMAN_1_514_0/mol_21692.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21692.sdf
IMDH2_HUMAN_1_514_0	CN(C(=O)CN1CCOCC1)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(Cl)c2)o1	1	9	-9.06811	-7.657311	0.709535	0.338521	0.21015	0.07193	5.972971	5.878556	0.471009	2.021979	1.251593	0.476632	1.901127	1.636964	true	IMDH2_HUMAN_1_514_0/mol_21693.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21693.sdf
IMDH2_HUMAN_1_514_0	COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN3CCOCC3)o2)ccc1-c1cocn1	1	9	-9.38696	-6.150694	2.06021	0.350652	0.166463	0.08066	5.7446	5.107939	0.382599	2.014358	0.873288	0.492429	2.172322	2.241999	true	IMDH2_HUMAN_1_514_0/mol_21694.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21694.sdf
IMDH2_HUMAN_1_514_0	COc1cc(NC(=O)C(=O)NC(C)(C)c2ccccc2)ccc1-c1cnco1	1	9	-1.37265	-2.957497	4.252603	0.35569	0.236714	0.071997	4.947545	5.033533	0.310131	1.759794	1.200916	0.406831	0.370276	0.249247	true	IMDH2_HUMAN_1_514_0/mol_21695.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21695.sdf
IMDH2_HUMAN_1_514_0	COc1cc(NC(=O)C(=O)Nc2cccc(CNC(=O)O[C@@H]3CCOC3)c2)ccc1-c1cnco1	1	9	-7.33113	-6.854923	1.346329	0.308975	0.20255	0.050337	5.941478	5.294447	0.362013	1.835771	1.083044	0.326061	0.007302	0.423432	true	IMDH2_HUMAN_1_514_0/mol_21696.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21696.sdf
IMDH2_HUMAN_1_514_0	COC(=O)C(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)c(OC)c1	1	9	-3.43725	-5.697373	1.614212	0.478822	0.219357	0.098077	4.823757	4.689882	0.434942	2.309723	1.039422	0.492033	0.372686	0.55905	true	IMDH2_HUMAN_1_514_0/mol_21697.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21697.sdf
IMDH2_HUMAN_1_514_0	COc1cc(NC(=O)C(=O)Nc2ccccc2)ccc1-c1cnco1	1	9	117.79948	16.895627	37.177717	0.55994	0.271823	0.157336	5.713544	4.770484	0.457185	3.199243	1.356575	0.921838	0.328054	0.341961	true	IMDH2_HUMAN_1_514_0/mol_21698.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21698.sdf
IMDH2_HUMAN_1_514_0	COc1cc(NC(=O)CC(=O)Nc2cccc(C)c2)ccc1-c1cnco1	1	9	-8.57736	-7.923678	0.757999	0.380162	0.242538	0.090747	4.874444	4.971393	0.232481	1.853078	1.210877	0.472345	2.194642	1.008207	true	IMDH2_HUMAN_1_514_0/mol_21699.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21699.sdf
IMDH2_HUMAN_1_514_0	COc1cc(NC(=O)C(=O)NC(C)(C)CN(C)C)ccc1-c1cnco1	1	9	-3.98901	-4.151619	1.715366	0.458583	0.229951	0.097646	5.032175	4.702405	0.5457	2.30767	1.089125	0.520159	0.319323	0.443493	true	IMDH2_HUMAN_1_514_0/mol_21700.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21700.sdf
IMDH2_HUMAN_1_514_0	COc1cc(NC(=O)C(=O)NC2(CO)CCCC2)ccc1-c1cnco1	1	9	6.81637	-2.002378	5.419294	0.57256	0.247519	0.126923	5.7521	4.998553	0.512454	3.293423	1.274124	0.779446	0.338867	0.387262	true	IMDH2_HUMAN_1_514_0/mol_21701.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21701.sdf
IMDH2_HUMAN_1_514_0	COc1cc(NC(=O)C(=O)NC(C)(C)CO)ccc1-c1cnco1	1	9	-4.40044	-4.503996	3.650992	0.689668	0.243774	0.180114	5.036368	4.630119	0.265809	3.47342	1.153963	0.910616	0.077397	0.192867	true	IMDH2_HUMAN_1_514_0/mol_21702.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21702.sdf
IMDH2_HUMAN_1_514_0	COc1cc(NC(=O)CC(=O)Nc2ccccc2)ccc1-c1cnco1	1	9	-8.71672	-7.688426	0.859196	0.495058	0.346482	0.059953	5.030377	5.119394	0.245489	2.490329	1.776768	0.327014	1.273155	0.674667	true	IMDH2_HUMAN_1_514_0/mol_21703.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21703.sdf
IMDH2_HUMAN_1_514_0	COc1c(C/C=C(\C)CCC(=O)O)cc(Br)c(C)c1C	1	9	-7.55058	-6.931447	0.863696	0.670749	0.4254	0.129399	5.410204	5.086288	0.206406	3.628887	2.180237	0.733225	0.076042	0.744521	true	IMDH2_HUMAN_1_514_0/mol_21704.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21704.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c([N+](=O)[O-])c(Cl)c1C/C=C(\C)CCC(=O)O	1	9	-7.44999	-7.275914	0.751915	0.684758	0.515204	0.125197	6.646366	6.043561	0.3588	4.55115	3.148664	0.921987	0.667356	0.428618	true	IMDH2_HUMAN_1_514_0/mol_21705.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21705.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(Br)c(Cl)c1C/C=C(\C)CCC(=O)O	1	9	-7.1217	-6.744853	0.663705	0.615673	0.368466	0.102788	6.250675	5.462871	0.420824	3.848374	2.052198	0.746679	0.161009	1.016537	true	IMDH2_HUMAN_1_514_0/mol_21706.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21706.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(C#N)c(Cl)c1C/C=C(\C)CCC(=O)O	1	9	-6.81955	-6.738772	0.676283	0.423749	0.2579	0.081505	5.755641	5.384373	0.371939	2.438947	1.408482	0.514539	0.169135	0.780628	true	IMDH2_HUMAN_1_514_0/mol_21707.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21707.sdf
IMDH2_HUMAN_1_514_0	COc1c(C/C=C(\C)CCC(=O)O)cc(SC)c(C)c1C	0	9	-6.43455	-6.853626	0.599015	0.420346	0.332342	0.038303	5.057361	4.846677	0.170538	2.125842	1.613544	0.219259	0.215469	1.148562	true	IMDH2_HUMAN_1_514_0/mol_21708.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21708.sdf
IMDH2_HUMAN_1_514_0	CO/N=C/c1c(C)c(C)c(OC)c(C/C=C(\C)CCC(=O)O)c1O	0	9	-5.12563	-4.997183	2.870098	0.630887	0.404994	0.128585	4.01031	4.473465	0.633783	2.530051	1.783343	0.499145	0.641432	0.832188	true	IMDH2_HUMAN_1_514_0/mol_21709.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21709.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(/C=N/O)c(O)c1C/C=C(\C)CCC(=O)O	0	9	-8.75482	-7.537504	0.840799	0.430921	0.327193	0.063101	5.301157	5.421827	0.174567	2.28438	1.771477	0.328168	0.793148	0.608992	true	IMDH2_HUMAN_1_514_0/mol_21710.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21710.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(F)c(Cl)c1C/C=C(\C)CCC(=O)O	0	9	-7.60455	-7.155231	0.667519	0.46884	0.334542	0.095271	5.585855	5.356011	0.137983	2.618873	1.797842	0.539621	0.81233	0.763065	true	IMDH2_HUMAN_1_514_0/mol_21711.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21711.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)cc(Cl)c1C/C=C(\C)CCC(=O)O	0	9	-6.65931	-6.647238	0.542699	0.500575	0.307743	0.090148	5.151245	5.007246	0.18824	2.578585	1.545986	0.474172	1.036508	0.650016	true	IMDH2_HUMAN_1_514_0/mol_21712.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21712.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(Cl)c(Cl)c1C/C=C(\C)CCC(=O)O	1	9	-7.14946	-6.951812	0.625301	0.599388	0.313108	0.146103	6.232132	5.464843	0.439247	3.735467	1.761053	0.980958	0.114221	0.733021	true	IMDH2_HUMAN_1_514_0/mol_21713.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21713.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(O)c(Cl)c1C/C=C(\C)CCC(=O)O	1	9	-8.22361	-7.16729	0.824594	0.64622	0.440378	0.109163	5.76314	5.233693	0.389354	3.724255	2.33743	0.719375	0.008458	0.799617	true	IMDH2_HUMAN_1_514_0/mol_21714.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21714.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(F)c(F)c1C/C=C(\C)CCC(=O)O	1	9	-8.00519	-7.147899	0.796951	0.447586	0.353956	0.063445	5.117168	5.146162	0.283325	2.290375	1.83086	0.374998	0.588281	0.905138	true	IMDH2_HUMAN_1_514_0/mol_21715.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21715.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(Cl)c(C)c1C/C=C(\C)CCC(=O)O	1	9	-6.39821	-7.013256	0.515678	0.45714	0.346924	0.06577	5.54618	5.175654	0.354188	2.535381	1.812933	0.440848	0.006445	1.008448	true	IMDH2_HUMAN_1_514_0/mol_21716.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21716.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(Cl)c(N)c1C/C=C(\C)CCC(=O)O	1	9	-8.03838	-7.208401	0.626451	0.496858	0.373629	0.062414	5.816835	5.714083	0.222285	2.89014	2.131838	0.349621	2.004496	0.70728	true	IMDH2_HUMAN_1_514_0/mol_21717.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21717.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(C#N)c(O)c1C/C=C(\C)CCC(=O)O	1	9	-8.08502	-7.139248	0.813688	0.592467	0.424524	0.084835	5.494019	5.319362	0.199841	3.255025	2.26521	0.499716	0.066773	0.359737	true	IMDH2_HUMAN_1_514_0/mol_21718.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21718.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)cc(O)c1C/C=C(\C)CCC(=O)O	0	9	-7.65234	-6.857572	0.645357	0.395244	0.264693	0.052631	4.720582	4.518066	0.234973	1.865783	1.203283	0.284405	0.143628	0.636477	true	IMDH2_HUMAN_1_514_0/mol_21719.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21719.sdf
IMDH2_HUMAN_1_514_0	C/C(=C\Cc1c(O)c2c(c(C)c1C(N)=O)COC2=O)CCC(=O)O	1	9	-8.99616	-8.155306	0.977981	0.724905	0.496904	0.16235	5.977688	5.459019	0.506935	4.333255	2.785284	1.088528	0.125047	0.172476	true	IMDH2_HUMAN_1_514_0/mol_21720.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21720.sdf
IMDH2_HUMAN_1_514_0	C/C(=C\Cc1c(C)c(C)c(C)c(Br)c1O)CCC(=O)O	1	9	-7.91766	-7.471321	0.733077	0.63389	0.498936	0.070309	6.006444	5.563451	0.346516	3.807427	2.793006	0.529747	0.071001	0.709665	true	IMDH2_HUMAN_1_514_0/mol_21721.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21721.sdf
IMDH2_HUMAN_1_514_0	C/C(=C\Cc1c(O)c2c(c(C)c1C#N)COC2=O)CCC(=O)O	0	9	-8.79645	-8.452618	0.434127	0.76029	0.447999	0.152845	5.798608	5.502425	0.331121	4.408626	2.493308	0.936911	0.324372	0.147079	true	IMDH2_HUMAN_1_514_0/mol_21722.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21722.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c([N+](=O)[O-])c(N)c1C/C=C(\C)CCC(=O)O	1	9	-7.48429	-7.309906	0.80408	0.577064	0.323756	0.115502	5.757101	5.395532	0.459703	3.322216	1.760326	0.698644	0.266921	0.521992	true	IMDH2_HUMAN_1_514_0/mol_21723.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21723.sdf
IMDH2_HUMAN_1_514_0	C/C(=C\Cc1c(C)c(C)c(C)c(Br)c1N)CCC(=O)O	1	9	-5.64579	-7.078503	0.814292	0.637881	0.490727	0.08928	5.613382	5.900466	0.241255	3.580672	2.892339	0.529746	0.295391	0.483773	true	IMDH2_HUMAN_1_514_0/mol_21724.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21724.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(Br)c(N)c1C/C=C(\C)CCC(=O)O	1	9	-5.57277	-6.76311	0.75908	0.66598	0.36161	0.123104	4.741957	5.284234	0.339379	3.158047	1.897905	0.583319	0.785748	0.985189	true	IMDH2_HUMAN_1_514_0/mol_21725.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21725.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(C#N)c(N)c1C/C=C(\C)CCC(=O)O	0	9	-7.83616	-6.810152	0.77868	0.523976	0.331245	0.088922	5.763895	5.389057	0.349026	3.02014	1.805044	0.57963	0.519001	0.648958	true	IMDH2_HUMAN_1_514_0/mol_21726.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21726.sdf
IMDH2_HUMAN_1_514_0	CCc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2	1	9	-9.04305	-7.651284	0.975705	0.507503	0.320324	0.106559	5.282175	5.101175	0.346269	2.680719	1.65467	0.639907	0.448352	0.36487	true	IMDH2_HUMAN_1_514_0/mol_21727.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21727.sdf
IMDH2_HUMAN_1_514_0	C/C(=C\Cc1c(C)c(C)c(C)c(Cl)c1O)CCC(=O)O	1	9	-7.05843	-7.167101	0.570001	0.587101	0.371823	0.124318	5.565784	5.34581	0.310409	3.267679	2.018702	0.780913	0.302722	0.391647	true	IMDH2_HUMAN_1_514_0/mol_21728.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21728.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(C)c(O)c1C/C=C(\C)CCC(=O)O	1	9	-8.27485	-7.221101	0.804062	0.463061	0.363978	0.065606	4.956876	4.958363	0.247087	2.295336	1.80248	0.328603	1.18756	0.592474	true	IMDH2_HUMAN_1_514_0/mol_21729.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21729.sdf
IMDH2_HUMAN_1_514_0	COc1c(C)c(C)c(C=O)c(O)c1C/C=C(\C)CCC(=O)O	1	9	-8.84858	-7.629104	0.675012	0.581464	0.382899	0.114858	5.181522	4.912488	0.240318	3.012866	1.90171	0.650254	0.19493	0.531109	true	IMDH2_HUMAN_1_514_0/mol_21730.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21730.sdf
IMDH2_HUMAN_1_514_0	COc1cc(C/C=C(\C)CCC(=O)O)c(OC)c(C)c1C	0	9	-7.70668	-7.033146	0.775912	0.527084	0.393113	0.085759	5.028311	4.879035	0.238782	2.650344	1.931095	0.489709	0.12866	0.374227	true	IMDH2_HUMAN_1_514_0/mol_21731.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21731.sdf
IMDH2_HUMAN_1_514_0	COc1c(C/C=C(\C)CCC(=O)O)cc(Cl)c(C)c1C	1	9	-7.38882	-6.783581	0.543015	0.638114	0.326128	0.117996	5.269267	5.008714	0.318811	3.362394	1.643941	0.647261	0.032593	0.658767	true	IMDH2_HUMAN_1_514_0/mol_21732.sdf	bigbind-docked-vs/IMDH2_HUMAN_1_514_0.tar.gz/results/IMDH2_HUMAN_1_514_0/mol_21732.sdf

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BigBind GNINA-Docked Poses

GNINA redocking of every protein-ligand pair in BigBind (train/val/test, including SNA decoy variants). Each ligand is docked into its BigBind pocket and rescored with GNINA's CNN scoring function.

Files

File	Contents
`results.tar.gz`	All docked poses, one folder per protein target: `results/{protein_id}/{ligand}.sdf`
`bigbind-docked-vs/{protein_id}.tar.gz`	Same poses, re-split per target so a single protein can be fetched without downloading the whole archive
`bigbind_gnina_scores.parquet`	One row per ligand, with pose-derived score columns (below)

Scores schema

Column	Description
`protein_id`	BigBind pocket identifier
`ligand_smiles`	Ligand SMILES
`label`	1 = active, 0 = inactive/decoy (from BigBind)
`n_poses`	Number of poses GNINA returned
`gnina_best_*`	Score at the pose GNINA's CNN rates most likely correct (`minimized_affinity`, `cnn_score`, `cnn_affinity`, `cnn_vs`, `cnn_affinity_var`)
`gnina_mean_`, `gnina_std_`	Mean / population std of each score across all poses
`gnina_docked_status`	Whether GNINA returned any pose for this ligand
`docked_pose_sdf_path`	Pose path relative to `results/`, e.g. `1433S_HUMAN_1_233_0/mol_4699.sdf`
`compressed_docked_pose_sdf_path`	Where to find that same pose inside `bigbind-docked-vs/`, e.g. `bigbind-docked-vs/1433S_HUMAN_1_233_0.tar.gz/results/1433S_HUMAN_1_233_0/mol_4699.sdf`

Column layout follows the Kingldore/dude-vs schema.

Docking parameters

Docked with GNINA v1.3.2 (master:f23dd2b), run with --cnn_scoring rescore --exhaustiveness 8 --num_modes 9 --seed 42.

License

Derived from BigBind; usage is subject to BigBind's original license terms.

Citation

Brocidiacono, M., Francoeur, P., Aggarwal, R., Popov, K. I., & Koes, D. R. (2024). BigBind: Learning from Nonstructural Data for Structure-Based Virtual Screening. Journal of Chemical Information and Modeling. https://doi.org/10.1021/acs.jcim.3c01211

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