Datasets:

SupraBench
/

SupraDB-LigandScore

inchikey stringlengths 27 27	name stringlengths 8 41	smiles stringlengths 1 323	source stringclasses 3 values	S_charge float64 0 0.35	S_hydrophobic float64 0.12 0.99	S_rigidity float64 0 1	S_desolvation float64 0 0.95	S_packing float64 0 1	S_shape float64 0.11 1	S_conformer_diversity float64 0 1	S_boltzmann_concentration float64 0.3 1	S_bad float64 0 0.97
AAAAAYDCCDIPAC-UHFFFAOYSA-N	AAAAAYDCCDIPAC	COC(=O)C1CC2OC21	qm9	0	0.550651	0.818731	0.742404	0.484131	0.809478	0.556063	0.871033	0.168496
AAABHMIRDIOYOK-UHFFFAOYSA-N	AAABHMIRDIOYOK	Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3nc(-c4ccccc4)[nH]c3c2)n1	geom_drugs	0	0.804818	0.449329	0.050355	0.004245	0.332053	0.445483	1	0.686131
AAACOSUXEVDPSL-UHFFFAOYSA-N	AAACOSUXEVDPSL	Cc1ccc(S(=O)(=O)C2CCCCC2=O)cc1	geom_drugs	0	0.804035	0.67032	0.60814	0.369782	0.848872	0.28729	0.998283	0.163584
AAADJTFUPWEOSD-UHFFFAOYSA-N	AAADJTFUPWEOSD	O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCCc1ccc(F)cc1	geom_drugs	0	0.856721	0.201897	0.502375	0.000056	0.510583	0.055169	0.999657	0.37413
AAAFNFZYVYYALD-UHFFFAOYSA-N	AAAFNFZYVYYALD	COCC(C)NCc1ccc(C)cc1C	geom_drugs	0	0.834461	0.367879	0.874022	0.420695	0.739571	0.368198	0.790088	0.282296
AAAJHRMBUHXWLD-UHFFFAOYSA-N	AAAJHRMBUHXWLD	O=C1NCCCN1Cc1ccc(Cl)cc1	geom_drugs	0	0.792652	0.67032	0.799472	0.757804	0.760966	0.385426	0.380844	0.194587
AAALJVGKDXJHPX-UHFFFAOYSA-N	AAALJVGKDXJHPX	Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)CCc1ccccn1	geom_drugs	0	0.874487	0.367879	0.509624	0.001222	0.601933	0.228424	0.751327	0.260979
AAALVYBICLMAMA-UHFFFAOYSA-N	AAALVYBICLMAMA	O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21	geom_drugs	0	0.850824	0.449329	0.374842	0.01219	0.685692	0.339984	0.58948	0.229346
AAAMXMUGVOROGY-UHFFFAOYSA-N	AAAMXMUGVOROGY	CCC1=CC2CC(C1)C2	qm9	0	0.784975	0.818731	0.952574	0.768103	0.859264	0.530008	0.341268	0.128192
AAAPTRVNSYQELA-UHFFFAOYSA-N	AAAPTRVNSYQELA	CCN(CC)CCCNC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1	geom_drugs	0	0.867048	0.201897	0.468417	0.000008	0.344919	0.163295	0.925676	0.430854
AAAQFGUYHFJNHI-SFHVURJKSA-N	AAAQFGUYHFJNHI	CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21	geom_drugs	0	0.853935	0.367879	0.255403	0.000007	0.646858	0.169296	1	0.299211
AAASNKNLMQBKFV-UHFFFAOYSA-N	AAASNKNLMQBKFV	COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1	geom_drugs	0	0.826324	0.367879	0.202943	0.002851	0.558568	0.324871	0.481836	0.392599
AAASOQGPWIXNKB-UHFFFAOYSA-N	AAASOQGPWIXNKB	NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1	geom_drugs	0	0.760767	0.367879	0.040291	0.01927	0.414568	0.368178	0.968673	0.559743
AAASRNHSMGFXGC-UHFFFAOYSA-N	AAASRNHSMGFXGC	Cc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1	geom_drugs	0	0.882008	0.67032	0.77825	0.029571	0.78513	0.533257	0.392282	0.130216
AAAWJUMVTPNRDT-UHFFFAOYSA-N	AAAWJUMVTPNRDT	CC(CO)CCCO	qm9	0	0.574057	0.449329	0.726513	0.669858	0.801138	0.441004	0.505646	0.274142
AAAWRDCWFBVNLC-UHFFFAOYSA-N	AAAWRDCWFBVNLC	O=C1CC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N1Cc1ccccc1	geom_drugs	0	0.814154	0.449329	0.284856	0.000014	0.459566	0.187646	0.929744	0.3329
AAAYSHMCBYUFIR-MFOYZWKCSA-N	AAAYSHMCBYUFIR	Cc1ccc(OCC(=O)N/N=C\c2ccc(O)cc2)c([N+](=O)[O-])c1	geom_drugs	0	0.772625	0.301194	0.062797	0.017521	0.901186	0.132911	0.998935	0.564213
AABAVQUZXRXZII-UHFFFAOYSA-N	AABAVQUZXRXZII	COc1cc(CCC(=O)OCc2ccccc2C#N)cc(OC)c1OC	geom_drugs	0	0.842834	0.201897	0.291316	0.000561	0.538038	0.107892	0.590544	0.448585
AABAXVYXHFJILS-UHFFFAOYSA-N	AABAXVYXHFJILS	CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)c12	geom_drugs	0	0.864303	0.367879	0.263375	0	0.447699	0	0.999993	0.389924
AABBIAHYCFIYCS-UHFFFAOYSA-N	AABBIAHYCFIYCS	CC(=N)OC(CO)CO	qm9	0	0.462111	0.548812	0.336931	0.653191	0.934317	0.470971	0.887251	0.193377
AABCJBBNSYLDFX-UHFFFAOYSA-N	AABCJBBNSYLDFX	COc1cccc(CNC(=O)CCNC(=O)N2CCn3c2nc2ccccc23)c1	geom_drugs	0	0.805306	0.301194	0.193957	0.000045	0.311027	0.126783	0.747839	0.489691
AABCWKAVZKTWQL-UHFFFAOYSA-N	AABCWKAVZKTWQL	CC(=O)N1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1	geom_drugs	0	0.685918	0.449329	0.012128	0.010324	0.434044	0.353588	0.999885	0.671288
AABFQPXMRIEYFI-UHFFFAOYSA-N	AABFQPXMRIEYFI	O=C(CNC(=O)N1CC(=O)Nc2ccccc21)NCc1cccc(Cl)c1	geom_drugs	0	0.790173	0.449329	0.178433	0.001657	0.343929	0.100214	0.999906	0.43442
AABFWJDLCCDJJN-UHFFFAOYSA-N	AABFWJDLCCDJJN	COc1ccc2[nH]c3c(-c4cccc5ccccc45)nccc3c2c1	geom_drugs	0	0.911417	0.67032	0.751102	0.010781	0.638337	0.702429	0.308357	0.177515
AABFXCDONKQRCK-UHFFFAOYSA-N	AABFXCDONKQRCK	CCOC1CCC1OC	qm9	0	0.653328	0.548812	0.888647	0.792781	0.886048	0.480596	0.980759	0.177628
AABJEMQLIHBZAW-UHFFFAOYSA-N	AABJEMQLIHBZAW	COc1ccc(CN2C(=O)c3cccnc3C2O)cc1	geom_drugs	0	0.789739	0.548812	0.466799	0.218056	0.722909	0.335557	0.688379	0.216566
AABJFGNYJCCAEA-UHFFFAOYSA-N	AABJFGNYJCCAEA	Cc1ccc2nc(SC(C)C(=O)N3CCCC3)[nH]c2c1	geom_drugs	0	0.829865	0.548812	0.634252	0.064803	0.803998	0.258874	0.635645	0.166716
AABJYFIMJNUFTG-UHFFFAOYSA-N	AABJYFIMJNUFTG	O=CC1(C2CO2)CC1O	qm9	0	0.514699	0.67032	0.624455	0.514044	0.93738	0.45625	0.621406	0.097204
AABMBUOGQKVHTF-UHFFFAOYSA-N	AABMBUOGQKVHTF	C1CC2OC2C2(C1)CN2	qm9	0	0.605669	1	0.781853	0.592881	0.902846	0.561028	0.530449	0.053107
AABMYQRIDJGGCB-UHFFFAOYSA-N	AABMYQRIDJGGCB	Cc1nc(SCC(=O)NC(=O)NCc2ccccc2)nc(C)c1C	geom_drugs	0	0.801363	0.367879	0.231653	0.002539	0.369513	0.04898	0.998371	0.438793
AABNPINSHNGBSO-UHFFFAOYSA-N	AABNPINSHNGBSO	CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C	geom_drugs	0	0.772843	0.301194	0.162601	0.000502	0.588797	0.10469	0.952098	0.438382
AABQKCGHQPAYNW-UHFFFAOYSA-N	AABQKCGHQPAYNW	Cc1ccccc1CN1CCN(CC(=O)NCc2ccco2)C1=O	geom_drugs	0	0.812323	0.301194	0.428126	0.005091	0.677573	0.165543	0.996878	0.298947
AABQOSHDRSWHSN-UHFFFAOYSA-N	AABQOSHDRSWHSN	CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O	geom_drugs	0	0.679557	0.548812	0.046045	0.206134	0.833315	0.613177	0.450512	0.403177
AABRHZGJNCJRSJ-UHFFFAOYSA-N	AABRHZGJNCJRSJ	CC1OCC2C3CC1C23	qm9	0	0.697344	1	0.926797	0.619543	0.914749	0.520743	0.903423	0.03769
AABRVEGFFZBXII-UHFFFAOYSA-N	AABRVEGFFZBXII	NC1=C(C=O)CCOC1	qm9	0	0.526565	0.818731	0.594837	0.522904	0.895636	0.66287	0.540792	0.098996
AABTWRKUKUPMJG-UHFFFAOYSA-N	AABTWRKUKUPMJG	Cc1coc(C)c1	qm9	0	0.664497	1	0.912376	0.263811	0.805072	0.710753	0.300109	0.120565
AABUGWYIYRPMSD-UHFFFAOYSA-N	AABUGWYIYRPMSD	Cc1ccc(C(C)(O)CS(=O)(=O)Cc2ccccc2Cl)cc1	geom_drugs	0	0.856594	0.367879	0.569914	0.008178	0.572944	0.180883	0.570932	0.308302
AABUHSBGEIUSRJ-KPKJPENVSA-N	AABUHSBGEIUSRJ	CC(=O)Nc1ccc(NC(=O)/C=C/c2ccccc2)cc1	geom_drugs	0	0.845464	0.449329	0.522485	0.075089	0.317982	0.496006	0.825569	0.342095
AABUMLBBOGWWER-UHFFFAOYSA-N	AABUMLBBOGWWER	Oc1cc(O)c(O)[nH]1	qm9	0	0.398022	1	0.304915	0.213577	0.853558	0.907175	0.428211	0.157304
AABUNLHOJSIYEC-UHFFFAOYSA-N	AABUNLHOJSIYEC	O=C(NC1CC1)C1CC(=O)N(c2ccccc2)C1	geom_drugs	0	0.787559	0.548812	0.629367	0.338388	0.863515	0.34869	0.388785	0.159913
AABWFJNELHIBFF-UHFFFAOYSA-N	AABWFJNELHIBFF	OC12CCN3CC1(O)C32	qm9	0	0.486039	1	0.693174	0.458278	0.91377	0.596557	0.337279	0.036129
AABWTUYIJAFSTA-UHFFFAOYSA-N	AABWTUYIJAFSTA	COC(=O)c1cn(NC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)c(=O)c2ccccc12	geom_drugs	0	0.751971	0.367879	0.019493	0.000307	0.532056	0.260721	0.884587	0.642427
AABYLPRACHMDSN-DDKMDXNESA-N	AABYLPRACHMDSN	C[C@@H](C(=O)NCC1CC1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1	geom_drugs	0	0.893577	0.165299	0.408179	0	0.633187	0	1	0.344335
AABYLPRACHMDSN-PVLDIMPDSA-N	AABYLPRACHMDSN	C[C@@H](C(=O)NCC1CC1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1	geom_drugs	0	0.893048	0.165299	0.408179	0	0.539656	0	1	0.344664
AACAEFJUSSVLPI-UHFFFAOYSA-N	AACAEFJUSSVLPI	O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccc(O)c1	geom_drugs	0	0.795663	0.449329	0.284652	0.112824	0.761617	0.383808	0.981185	0.282645
AACAKXDXYHEHDJ-LURJTMIESA-N	AACAKXDXYHEHDJ	C[C@H](C(=O)O)c1n[nH]c(=O)c2ccccc12	geom_drugs	0	0.679541	0.67032	0.240033	0.871996	0.901821	0.632715	0.574141	0.226835
AACAKXDXYHEHDJ-UHFFFAOYSA-N	AACAKXDXYHEHDJ	CC(C(=O)O)c1n[nH]c(=O)c2ccccc12	geom_drugs	0	0.678963	0.67032	0.240033	0.871996	0.901821	0.512023	0.897605	0.226835
AACALNSOMDQMRY-UHFFFAOYSA-N	AACALNSOMDQMRY	Cc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F	geom_drugs	0	0.809281	0.548812	0.580421	0.014712	0.602859	0.347477	0.997117	0.214138
AACAWOVYMPVKMD-UHFFFAOYSA-N	AACAWOVYMPVKMD	CC(C)NC(=S)N1CCN(S(C)(=O)=O)CC1	geom_drugs	0	0.60217	0.67032	0.590855	0.264058	0.718092	0.34268	0.764062	0.195141
AACBBVORPYYWAY-MFKUBSTISA-N	AACBBVORPYYWAY	COc1ccc(C)cc1N(CC(=O)N/N=C/c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1	geom_drugs	0	0.815805	0.165299	0.036668	0	0.530132	0.017743	1	0.60201
AACDJRCBLHATIE-UHFFFAOYSA-N	AACDJRCBLHATIE	CC1C2C3(O)CC3C12O	qm9	0	0.569614	1	0.726513	0.553935	0.922728	0.527759	0.432675	0.037215
AACFOTJVMPRKAO-UHFFFAOYSA-N	AACFOTJVMPRKAO	COC(=O)c1ccc(CNC(=O)c2coc3ccccc3c2=O)cc1	geom_drugs	0	0.813713	0.449329	0.217465	0.010981	0.504516	0.392671	0.344231	0.36543
AACFPJSJOWQNBN-UHFFFAOYSA-N	AACFPJSJOWQNBN	O=C1NCCCc2c1oc1ccc(O)cc21	geom_drugs	0	0.743154	1	0.469164	0.88179	0.823104	0.775556	0.415551	0.130053
AACGAMXGVRSOQK-GZTJUZNOSA-N	AACGAMXGVRSOQK	Cc1cc(/C=C(\C#N)C(=O)NCc2cccs2)c(C)n1-c1ccc([N+](=O)[O-])cc1	geom_drugs	0	0.848235	0.301194	0.114255	0.000039	0.425727	0.259736	0.785179	0.6067
AACHQGUVDTXMKX-UHFFFAOYSA-N	AACHQGUVDTXMKX	COCCNC(=O)C(=O)NNC(=O)COc1ccc(OC)cc1	geom_drugs	0	0.663014	0.246597	0.060115	0.01329	0.292602	0.305412	0.979216	0.653688
AACHWZJIHLKAMS-UHFFFAOYSA-N	AACHWZJIHLKAMS	COc1ccccc1NC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2	geom_drugs	0	0.842377	0.548812	0.348986	0.002172	0.501611	0.362927	0.996423	0.293582
AACIDTMCKGMVSR-UHFFFAOYSA-N	AACIDTMCKGMVSR	Cc1c(O)c[nH]c1O	qm9	0	0.504891	1	0.546738	0.295096	0.873782	0.784606	0.737532	0.071947
AACIMONGSYLUTG-UHFFFAOYSA-N	AACIMONGSYLUTG	CC1C2CC(C2)C2OC12	qm9	0	0.699198	1	0.914784	0.639224	0.933867	0.485661	0.306125	0.022269
AACMKKWADJBYOE-UHFFFAOYSA-N	AACMKKWADJBYOE	c1ccc2oc(-c3ccn[nH]3)cc2c1	geom_drugs	0	0.769388	0.818731	0.712795	0.993894	0.752166	0.761369	0.9825	0.205415
AACMTVUEMCPCHE-UHFFFAOYSA-N	AACMTVUEMCPCHE	O=C(C1CC1)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F	geom_drugs	0	0.842755	0.67032	0.58783	0.06603	0.545795	0.33073	0.999953	0.203925
AACNFBWTGDBFJF-UHFFFAOYSA-N	AACNFBWTGDBFJF	COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1	geom_drugs	0	0.832969	0.449329	0.415324	0.000866	0.509171	0.228223	0.936687	0.303742
AACNXXXZOJOKTO-UHFFFAOYSA-O	AACNXXXZOJOKTO	COc1ccccc1N1CC[NH+](CC(O)COc2ccc(C)c(C)c2)CC1	geom_drugs	0.175	0.808111	0.246597	0.664073	0.000015	0.457136	0.114661	0.999984	0.364505
AACOOWOKZWQECM-UHFFFAOYSA-N	AACOOWOKZWQECM	Oc1oc(-c2cccc3ccccc23)nc1C=NCc1ccccc1	geom_drugs	0	0.888745	0.449329	0.517243	0.007982	0.446323	0.22998	0.999541	0.293829
AACQMVIBLMTTMT-UHFFFAOYSA-N	AACQMVIBLMTTMT	CC(O)C12CC1OC2=O	qm9	0	0.526138	0.818731	0.662286	0.468606	0.910096	0.504512	0.581068	0.08002
AACQNLGLOQKBPZ-UHFFFAOYSA-N	AACQNLGLOQKBPZ	CC1(C=O)C=CC(=O)O1	qm9	0	0.544772	0.818731	0.696672	0.404846	0.890924	0.557003	0.497781	0.09719
AACQPHKVQWIMOP-UHFFFAOYSA-N	AACQPHKVQWIMOP	Cn1c(CNC(=O)CNC(=O)Cc2ccccc2)cc(=O)n(C)c1=O	geom_drugs	0	0.688564	0.301194	0.108129	0.003113	0.599123	0.106906	1	0.468649
AACRNVSNVJHCII-UHFFFAOYSA-N	AACRNVSNVJHCII	N#CC1(C(N)=O)CCC1	qm9	0	0.530564	0.818731	0.414838	0.528374	0.956816	0.436591	0.399136	0.077052
AACRTFVHFCAWQM-UHFFFAOYSA-N	AACRTFVHFCAWQM	CN(C)CCCNc1oc(-c2ccccc2)nc1C#N	geom_drugs	0	0.820957	0.301194	0.436716	0.085561	0.519917	0.320609	0.87168	0.370645
AACRWZVDRSTLKY-UHFFFAOYSA-N	AACRWZVDRSTLKY	O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC1	geom_drugs	0	0.71073	0.548812	0.26386	0.35293	0.935342	0.320093	0.994489	0.346456
AACUKVXTFOXDGE-UHFFFAOYSA-N	AACUKVXTFOXDGE	CCOC(=O)C(CC)Sc1ncnc2c1nnn2-c1ccc(F)cc1	geom_drugs	0	0.809809	0.301194	0.242412	0.004616	0.497492	0.217657	0.88112	0.435553
AACUVVMEFJMWSX-VIZOYTHASA-N	AACUVVMEFJMWSX	COc1ccc(CO/N=C/c2c(C)[nH]c(=O)[nH]c2=O)cc1	geom_drugs	0	0.738832	0.367879	0.138596	0.109572	0.38516	0.404658	0.738992	0.50609
AACVCICCSUEVIJ-UHFFFAOYSA-N	AACVCICCSUEVIJ	O=C1CC(c2ccncc2)c2cc3c(cc2N1)OCO3	geom_drugs	0	0.800843	0.818731	0.494375	0.336487	0.843485	0.50116	0.472497	0.099654
AACVSBAZVYNSFH-UHFFFAOYSA-O	AACVSBAZVYNSFH	CC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)c(F)c2)CC1	geom_drugs	0.175	0.738683	0.548812	0.576275	0.039175	0.553318	0.304682	0.999511	0.248883
AACYBGHKLHTHHO-UHFFFAOYSA-N	AACYBGHKLHTHHO	CCCCc1cc(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12	geom_drugs	0	0.841501	0.165299	0.091788	0.000001	0.3256	0.177411	0.999673	0.598792
AACZKKTXNWTCOF-UHFFFAOYSA-N	AACZKKTXNWTCOF	CCC(=NO)C(C)=NO	qm9	0	0.528746	0.67032	0.43561	0.634713	0.899064	0.446952	0.522265	0.155399
AADBEZALNPVNKC-UHFFFAOYSA-N	AADBEZALNPVNKC	CC(C)c1ccc2c(c1)C(=O)NC(C)(C)C2	geom_drugs	0	0.855128	0.818731	0.82419	0.434224	0.828844	0.380375	0.306061	0.141991
AADBJECSUIDPGN-UHFFFAOYSA-N	AADBJECSUIDPGN	CC(C)(C)n1nc2c(c1NC(=O)Cc1ccc(Cl)cc1)CS(=O)(=O)C2	geom_drugs	0	0.82296	0.548812	0.258649	0.000932	0.603079	0.249417	1	0.295196
AADBUWLLWUXWFS-UHFFFAOYSA-N	AADBUWLLWUXWFS	Nc1coc(=O)cc1N	qm9	0	0.436819	1	0.247405	0.368686	0.862767	0.819792	0.599846	0.182344
AADCDMQTJNYOSS-LBPRGKRZSA-O	AADCDMQTJNYOSS	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1O	geom_drugs	0.175	0.791013	0.301194	0.46257	0.001565	0.727087	0.209193	1	0.284162
AADCKMNBUAAAFK-UHFFFAOYSA-N	AADCKMNBUAAAFK	O=c1c2ccccc2ncn1-c1ccc(Cl)c(Cl)c1	geom_drugs	0	0.870609	0.818731	0.77825	0.32716	0.590207	0.608716	0.329743	0.198618
AADCSMJZVWEHJE-UHFFFAOYSA-N	AADCSMJZVWEHJE	COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1Br	geom_drugs	0	0.821588	0.367879	0.246661	0.000158	0.806167	0	0.650554	0.274077
AADDNCUWOUKCJB-UHFFFAOYSA-N	AADDNCUWOUKCJB	O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCc2[nH]c3ccccc3c2C1	geom_drugs	0	0.832533	0.449329	0.487003	0	0.275883	0.144539	0.998942	0.309376
AADHGWGGROCAHV-UHFFFAOYSA-N	AADHGWGGROCAHV	CCCn1c(N2CCN(CC(=O)c3c(C)n(C)c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C	geom_drugs	0	0.789735	0.301194	0.113247	0	0.335569	0.107763	1	0.520783
AADHNFIRCRYOGZ-UHFFFAOYSA-N	AADHNFIRCRYOGZ	COc1ccc(C2=NN(c3nc(C(=O)O)cs3)C(O)(C(F)(F)F)C2)c(OC)c1	geom_drugs	0	0.792435	0.367879	0.097616	0.001145	0.632757	0.24949	0.950777	0.432872
AADMKFJZHGZUOL-UHFFFAOYSA-N	AADMKFJZHGZUOL	Cc1nc2nc(C)c(CCC(=O)NCc3ccc4c(c3)OCO4)c(C)n2n1	geom_drugs	0	0.790964	0.367879	0.177701	0.000589	0.880838	0.180186	0.692215	0.315395
AADNNAAUXYCHFO-UHFFFAOYSA-O	AADNNAAUXYCHFO	COc1cccc(CN2CC[NH+](S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1OC	geom_drugs	0.175	0.757057	0.246597	0.187095	0.000001	0.324667	0.078218	1	0.5237
AADOHPJLNNJGGG-UHFFFAOYSA-N	AADOHPJLNNJGGG	Nc1nc(NCC2CCCO2)nc(Nc2cccc(Cl)c2)c1[N+](=O)[O-]	geom_drugs	0	0.78748	0.301194	0.031938	0.004538	0.595074	0.29041	0.999983	0.664157
AADORYZVGJDNSZ-UHFFFAOYSA-N	AADORYZVGJDNSZ	COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)n3nnnc3N2)c(OC)c1	geom_drugs	0	0.811574	0.301194	0.164173	0.000091	0.58695	0.252834	0.800278	0.411135
AADPSPMQYLGCHH-UHFFFAOYSA-N	AADPSPMQYLGCHH	O=C(CSc1nnc(-c2cccs2)n1-c1cccc(Cl)c1)c1cccc2c1OCCO2	geom_drugs	0	0.875686	0.301194	0.422627	0.000003	0.606398	0.079083	0.99969	0.293317
AADRLICLFOKYNJ-UKTHLTGXSA-N	AADRLICLFOKYNJ	CC1=Nc2ccccc2/C1=C/c1nc(-c2ccc(C)s2)oc1O	geom_drugs	0	0.874494	0.67032	0.517243	0.031088	0.521452	0.441319	0.998973	0.221161
AADSRSCSJBIQMT-UHFFFAOYSA-N	AADSRSCSJBIQMT	O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccccc1	geom_drugs	0	0.815852	0.67032	0.523732	0.051224	0.571414	0.514433	0.723986	0.222398
AADUNGUUVWMGSR-UHFFFAOYSA-N	AADUNGUUVWMGSR	OCCc1ccon1	qm9	0	0.518286	0.67032	0.665299	0.31559	0.824547	0.570181	0.433416	0.179274
AADUQJRYRNECME-UHFFFAOYSA-N	AADUQJRYRNECME	CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NCCCN3CCOCC3)c12	geom_drugs	0	0.815764	0.201897	0.259129	0.000002	0.473849	0.045399	0.999984	0.458121
AADVNQLYBAPSEP-UHFFFAOYSA-N	AADVNQLYBAPSEP	COc1ccc(-c2nc(NC(=O)CSc3nnc(C)s3)ns2)cc1	geom_drugs	0	0.783235	0.301194	0.183247	0.0056	0.492603	0.205078	0.999928	0.449649
AADVYOLRSYCRNH-UHFFFAOYSA-N	AADVYOLRSYCRNH	N#CCSc1nnc(Cc2cccs2)n1C1CCCCC1	geom_drugs	0	0.849274	0.367879	0.56832	0.021304	0.864075	0.285201	0.999864	0.192955
AADVZSXPNRLYLV-UHFFFAOYSA-N	AADVZSXPNRLYLV	O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21	geom_drugs	0	0.819442	0.818731	0.304068	0.002389	0.612517	0.427064	0.998681	0.22481
AAEBLTIYGHUNIT-UHFFFAOYSA-N	AAEBLTIYGHUNIT	CC1C2CC(=O)C1CO2	qm9	0	0.622172	1	0.843565	0.527918	0.948394	0.469755	0.381394	0.010761
AAEBXBCBSAHACW-UHFFFAOYSA-N	AAEBXBCBSAHACW	COC1OC=NCC1C	qm9	0	0.58877	0.818731	0.81138	0.614559	0.898692	0.514834	0.727478	0.094079
AAEHBDXVEKNZGM-UHFFFAOYSA-N	AAEHBDXVEKNZGM	C#CCC12CC1C(=O)O2	qm9	0	0.605327	0.818731	0.843565	0.426214	0.830057	0.523138	0.487651	0.15082
AAEKMTGQUDBXAI-UHFFFAOYSA-N	AAEKMTGQUDBXAI	O=S1(=O)CC(O)C(N(CCO)C(=S)Nc2ccccc2)C1	geom_drugs	0	0.679346	0.449329	0.183397	0.031767	0.654717	0.249156	0.999994	0.378674

End of preview. Expand in Data Studio

SupraDB-LigandScore

What it is

SupraBench/SupraDB-LigandScore is a SupraBench feature dataset generated from the SupraEngineering compute pipeline. Pipeline position: Phase 1 whole-pool ligand-only scoring by score_nodock; Phase 2 publish split.

The table is designed to join with the Phase 0 SupraDB-GEOM identity table and the other feature datasets through inchikey.

Schema

Column	Dtype	Units	Meaning
`inchikey`	string	none	Primary InChIKey join key shared across SupraDB-GEOM, LigandScore, CavityScore, and PoseFeat.
`name`	string	none	Guest name from the canonical SupraDB-GEOM identity table.
`smiles`	string	none	Canonical largest-fragment SMILES from the canonical SupraDB-GEOM identity table.
`source`	string	none	Winning source from the canonical SupraDB-GEOM identity table after priority deduplication.
`S_charge`	float32	unitless score	Ligand charge score combining formal/partial positive charge localization; score_nodock sets pose charge accessibility to zero.
`S_hydrophobic`	float32	unitless score	Hydrophobicity score from logP, hydrophobic volume, hydrophobic SASA fraction, and hydrophobic atom fraction.
`S_rigidity`	float32	unitless score	Ligand rigidity score derived from rotatable-bond count.
`S_desolvation`	float32	unitless score	Ligand desolvation favorability score derived from topological polar surface area.
`S_packing`	float32	unitless score	Ligand packing score from molecular volume relative to the CB[7] cavity volume.
`S_shape`	float32	unitless score	Ligand shape score from radius of gyration, asphericity, and compactness.
`S_conformer_diversity`	float32	unitless score	Conformer concentration score favoring low conformer diversity.
`S_boltzmann_concentration`	float32	unitless score	Boltzmann concentration score from the top conformer ensemble weight mass.
`S_bad`	float32	unitless score	Penalty-like score for anionic groups, high polarity, flexibility, and asphericity.

Schema meanings are summarized from SupraEngineering/src/features_lib.py and SupraEngineering/src/constants.py. Local feature-code docstrings: Feature computation for CB[7]-guest: the 13 mechanism scores and the 24-dim pose pose_features: Returns (vec24 in POSE_FEATURES order, derived dict for mechanism scores). finalize_pose_vec: Fill PC-dependent + tpsa-dependent fields and the PoseScore (Pose_Energy).

Join key

inchikey is the sole join key for SupraDB-GEOM, SupraDB-LigandScore, SupraDB-PoseFeat, and SupraDB-CavityScore. Downstream loaders should join on this column and treat the feature values as produced by the pipeline order in constants.SCORE_NAMES and constants.POSE_FEATURES.

Provenance

Pipeline position: Phase 1 whole-pool ligand-only scoring by score_nodock; Phase 2 publish split.
Source pickle: data/pool_full/features/scores.pkl.
Computation environment: CRC.
Docking/software context: GLIDE 2025u2 / aISS fallback as documented in the integration spec.
Pose collapse: pose-collapse=highest Boltzmann weight; PoseFeat keeps the real pose at np.argmax(boltz) and records its boltzmann_weight and delta_e.
Row count: 429140.
Exact publish.py command: /users/tma2/workspace/SupraDashboard/.venv/bin/python engineering/src/publish.py --pool-scores data/pool_full/features/scores.pkl --identity data/pool_full/guests.csv --out data/pub_full.

Regeneration

Regenerate this dataset by rerunning SupraEngineering/src/publish.py with the same pipeline pickle input and --out target. Use --push only in an authenticated environment with HF_TOKEN set; local generation is fully offline by default.

Downloads last month: 142

Collection including SupraBench/SupraDB-LigandScore

SupraDashBoard

Collection

5 items • Updated 5 days ago • 1