Docking Scores

These tables show the best and worst docking scores for each of the four proteins of interest. The most obvious pattern in this data is that ligands with a higher molecular weight tend to score better. This sort of data appears to be well suited to machine learning algorithms, i.e., programs may be able to learn from the features of chemical compounds and proteins and predict which ligands are likely score the best and bind the most strongly to a given protein.

Scores and properties of best NPD ligands docked with FtsZ.
Score ZINC ID MWT LogP Desolv apolar Desolv polar HBD HBA tPSA charge rb
-12.1 ZINC04236084 504.543 0.92 -3.58 -23.14 1 10 108 0 2
-11.9 ZINC12879888 482.904 1.64 0.5555 -67.28 7 10 169 1 4
-11.6 ZINC08764269 445.471 4.68 2.98 -26.54 1 7 98 0 3
-11.6 ZINC12878248 491.524 3.14 5.45 -61.79 5 10 152 1 6
-11.5 ZINC04236042 447.882 1.79 -3.04 -16.81 1 8 95 0 2
-11.5 ZINC04270603 484.536 3.94 -1.93 -56.66 2 9 97 1 6
-11.5 ZINC08789396 511.942 3.36 -3.84 -65.1 5 10 152 1 6
-11.5 ZINC04259821 449.447 1.84 4.34 -62.57 2 11 130 1 6
-11.5 ZINC04259824 463.474 2.26 4.05 -52.66 3 11 122 1 6
-11.5 ZINC12883374 477.544 3.94 10.27 -61.65 4 7 99 1 3
-11.5 ZINC12897545 443.455 4.61 12.96 -22.84 1 7 103 0 3
-11.5 ZINC12902067 493.543 3.44 7.38 -65.63 5 8 119 1 3
-11.6 Averages 474.69 2.96 2.97 -48.56 3.08 9.00 120.33 0.67 4.17

Scores and properties of best NPD ligands docked with FtsZ.
Score	ZINC ID	MWT	LogP	Desolv apolar	Desolv polar	HBD	HBA	tPSA	charge	rb
-12.1	ZINC04236084	504.543	0.92	-3.58	-23.14	1	10	108	0	2
-11.9	ZINC12879888	482.904	1.64	0.5555	-67.28	7	10	169	1	4
-11.6	ZINC08764269	445.471	4.68	2.98	-26.54	1	7	98	0	3
-11.6	ZINC12878248	491.524	3.14	5.45	-61.79	5	10	152	1	6
-11.5	ZINC04236042	447.882	1.79	-3.04	-16.81	1	8	95	0	2
-11.5	ZINC04270603	484.536	3.94	-1.93	-56.66	2	9	97	1	6
-11.5	ZINC08789396	511.942	3.36	-3.84	-65.1	5	10	152	1	6
-11.5	ZINC04259821	449.447	1.84	4.34	-62.57	2	11	130	1	6
-11.5	ZINC04259824	463.474	2.26	4.05	-52.66	3	11	122	1	6
-11.5	ZINC12883374	477.544	3.94	10.27	-61.65	4	7	99	1	3
-11.5	ZINC12897545	443.455	4.61	12.96	-22.84	1	7	103	0	3
-11.5	ZINC12902067	493.543	3.44	7.38	-65.63	5	8	119	1	3
-11.6	Averages	474.69	2.96	2.97	-48.56	3.08	9.00	120.33	0.67	4.17

Scores and properties of worst NPD ligands docked with FtsZ.
Score ZINC ID MWT LogP Desolv apolar Desolv polar HBD HBA tPSA charge rb
-3.6 ZINC00167189 115.201 2.81 -0.3 -1.84 0 1 12 0 2
-3.6 ZINC01845901 129.228 3.55 -0.66 -1.54 0 1 12 0 4
-3.6 ZINC01846032 115.201 2.73 -0.49 -1.59 0 1 12 0 2
-3.6 ZINC03844512 135.599 -2.34 0.43 -27.96 0 2 16 1 0
-3.6 ZINC04701625 87.122 1.32 -0.2 -1.63 0 2 29 0 1
-3.6 ZINC04712486 88.106 0.12 2.19 -5.32 0 2 18 0 2
-3.6 ZINC01594581 165.03 1.4 1.24 -2.92 0 1 17 0 1
-3.6 ZINC04701702 82.106 0.54 1.55 -5.8 1 2 28 0 0
-3.5 ZINC03852275 212.43 2.37 0.65 -4.32 0 0 0 0 4
-3.5 ZINC03882605 115.201 2.81 -0.3 -1.86 0 1 12 0 2
-3.4 ZINC01698890 82.102 0.4 3.15 -7.14 0 1 17 0 0
-3.4 ZINC13410577 88.106 0.12 0.8 -3.3 0 2 18 0 2
-3.3 ZINC01841344 101.174 2.28 -0.55 -1.9 0 1 12 0 1
-3.0 ZINC01846561 134.25 1.6 0.33 -10.94 0 0 0 0 0
-3.0 ZINC01736852 186.222 2.61 23.16 -24.77 0 0 0 0 1

Scores and properties of worst NPD ligands docked with FtsZ.
Score	ZINC ID	MWT	LogP	Desolv apolar	Desolv polar	HBD	HBA	tPSA	charge	rb
-3.6	ZINC00167189	115.201	2.81	-0.3	-1.84	0	1	12	0	2
-3.6	ZINC01845901	129.228	3.55	-0.66	-1.54	0	1	12	0	4
-3.6	ZINC01846032	115.201	2.73	-0.49	-1.59	0	1	12	0	2
-3.6	ZINC03844512	135.599	-2.34	0.43	-27.96	0	2	16	1	0
-3.6	ZINC04701625	87.122	1.32	-0.2	-1.63	0	2	29	0	1
-3.6	ZINC04712486	88.106	0.12	2.19	-5.32	0	2	18	0	2
-3.6	ZINC01594581	165.03	1.4	1.24	-2.92	0	1	17	0	1
-3.6	ZINC04701702	82.106	0.54	1.55	-5.8	1	2	28	0	0
-3.5	ZINC03852275	212.43	2.37	0.65	-4.32	0	0	0	0	4
-3.5	ZINC03882605	115.201	2.81	-0.3	-1.86	0	1	12	0	2
-3.4	ZINC01698890	82.102	0.4	3.15	-7.14	0	1	17	0	0
-3.4	ZINC13410577	88.106	0.12	0.8	-3.3	0	2	18	0	2
-3.3	ZINC01841344	101.174	2.28	-0.55	-1.9	0	1	12	0	1
-3.0	ZINC01846561	134.25	1.6	0.33	-10.94	0	0	0	0	0
-3.0	ZINC01736852	186.222	2.61	23.16	-24.77	0	0	0	0	1

Scores and properties of best NPD ligands docked with CoaD.
Score ZINC ID MWT LogP Desolv apolar Desolv polar HBD HBA tPSA charge rb
-10.2 ZINC03846570 406.398 2.54 -7.67 -25.96 3 9 114 0 2
-10.2 ZINC11990702 508.746 7.71 3.82 -6.33 0 2 26 0 3
-9.9 ZINC08299195 499.639 3.2 -1.62 -56.27 3 8 98 1 6
-9.8 ZINC00626233 403.394 2.44 -2.54 -25.59 3 8 113 0 3
-9.8 ZINC02161153 425.509 1.55 -5.74 -47.06 5 8 126 1 4
-9.8 ZINC08790850 508.554 3.7 -2.43 -29.33 3 8 98 1 2
-9.7 ZINC04084160 399.494 3.53 -0.01 -9.54 1 5 56 0 2
-9.7 ZINC04265432 473.553 6.12 -2.55 -18.11 0 4 47 0 2
-9.6 ZINC04024540 392.502 6.76 -0.38 -9.28 0 3 32 0 2
-9.6 ZINC04046363 393.379 1.84 -1.8 -43.44 3 9 128 1 2
-9.6 ZINC04222852 475.501 3.45 -4.64 -24.51 3 9 114 0 6
-9.6 ZINC04265785 462.508 7.54 0.19 -32.07 2 4 65 0 0
-9.6 ZINC02726701 453.539 2.86 -2.59 -57.76 3 8 123 0 4
-9.6 ZINC08789670 463.47 0.34 -5.25 -66.98 5 10 144 1 4
-9.6 ZINC09033658 494.527 3.3 -2.46 -31.8 3 8 98 1 2
-9.6 ZINC11990701 508.746 7.71 3.06 -7.71 0 2 26 0 3
-9.6 ZINC02126798 447.515 3.92 6.75 -53.24 5 8 117 1 3
-9.6 ZINC12885345 491.524 1.23 4 -54.31 5 10 145 1 5

Scores and properties of best NPD ligands docked with CoaD.
Score	ZINC ID	MWT	LogP	Desolv apolar	Desolv polar	HBD	HBA	tPSA	charge	rb
-10.2	ZINC03846570	406.398	2.54	-7.67	-25.96	3	9	114	0	2
-10.2	ZINC11990702	508.746	7.71	3.82	-6.33	0	2	26	0	3
-9.9	ZINC08299195	499.639	3.2	-1.62	-56.27	3	8	98	1	6
-9.8	ZINC00626233	403.394	2.44	-2.54	-25.59	3	8	113	0	3
-9.8	ZINC02161153	425.509	1.55	-5.74	-47.06	5	8	126	1	4
-9.8	ZINC08790850	508.554	3.7	-2.43	-29.33	3	8	98	1	2
-9.7	ZINC04084160	399.494	3.53	-0.01	-9.54	1	5	56	0	2
-9.7	ZINC04265432	473.553	6.12	-2.55	-18.11	0	4	47	0	2
-9.6	ZINC04024540	392.502	6.76	-0.38	-9.28	0	3	32	0	2
-9.6	ZINC04046363	393.379	1.84	-1.8	-43.44	3	9	128	1	2
-9.6	ZINC04222852	475.501	3.45	-4.64	-24.51	3	9	114	0	6
-9.6	ZINC04265785	462.508	7.54	0.19	-32.07	2	4	65	0	0
-9.6	ZINC02726701	453.539	2.86	-2.59	-57.76	3	8	123	0	4
-9.6	ZINC08789670	463.47	0.34	-5.25	-66.98	5	10	144	1	4
-9.6	ZINC09033658	494.527	3.3	-2.46	-31.8	3	8	98	1	2
-9.6	ZINC11990701	508.746	7.71	3.06	-7.71	0	2	26	0	3
-9.6	ZINC02126798	447.515	3.92	6.75	-53.24	5	8	117	1	3
-9.6	ZINC12885345	491.524	1.23	4	-54.31	5	10	145	1	5

Scores and properties of worst NPD ligands docked with CoaD.
Score ZINC ID MWT LogP Desolv apolar Desolv polar HBD HBA tPSA charge rb
-3.4 ZINC03843380 206.33 -5.3 5.4 -84.48 0 4 18 2 5
-3.4 ZINC00032315 204.366 3.36 1.96 -5.82 0 0 0 0 0
-3.4 ZINC04712488 78.074 0.4 3.86 -8.96 0 2 47 0 0
-3.4 ZINC01698890 82.102 0.4 3.15 -7.14 0 1 17 0 0
-3.4 ZINC02168303 132.213 0.76 1.52 -6.37 0 2 25 0 0
-3.4 ZINC00895439 154.256 -0.33 -5.66 -4.87 2 2 40 0 3
-3.4 ZINC01763921 165.239 1.04 1.64 -6.62 0 3 46 0 3
-3.4 ZINC03852211 154.256 -0.33 -5.4 -4.94 2 2 40 0 3
-3.3 ZINC01845901 129.228 3.55 -0.66 -1.54 0 1 12 0 4
-3.3 ZINC04701625 87.122 1.32 -0.2 -1.63 0 2 29 0 1
-3.2 ZINC03844512 135.599 -2.34 0.43 -27.96 0 2 16 1 0
-3.2 ZINC03882605 115.201 2.81 -0.3 -1.86 0 1 12 0 2
-3.1 ZINC00167189 115.201 2.81 -0.3 -1.84 0 1 12 0 2
-3.0 ZINC01841344 101.174 2.28 -0.55 -1.9 0 1 12 0 1
-2.9 ZINC01736852 186.222 2.61 23.16 -24.77 0 0 0 0 1
-2.8 ZINC03852275 212.43 2.37 0.65 -4.32 0 0 0 0 4
-2.8 ZINC04712486 88.106 0.12 2.19 -5.32 0 2 18 0 2
-2.8 ZINC13410577 88.106 0.12 0.8 -3.3 0 2 18 0 2
-2.7 ZINC01846561 134.25 1.6 0.33 -10.94 0 0 0 0 0

Scores and properties of worst NPD ligands docked with CoaD.
Score	ZINC ID	MWT	LogP	Desolv apolar	Desolv polar	HBD	HBA	tPSA	charge	rb
-3.4	ZINC03843380	206.33	-5.3	5.4	-84.48	0	4	18	2	5
-3.4	ZINC00032315	204.366	3.36	1.96	-5.82	0	0	0	0	0
-3.4	ZINC04712488	78.074	0.4	3.86	-8.96	0	2	47	0	0
-3.4	ZINC01698890	82.102	0.4	3.15	-7.14	0	1	17	0	0
-3.4	ZINC02168303	132.213	0.76	1.52	-6.37	0	2	25	0	0
-3.4	ZINC00895439	154.256	-0.33	-5.66	-4.87	2	2	40	0	3
-3.4	ZINC01763921	165.239	1.04	1.64	-6.62	0	3	46	0	3
-3.4	ZINC03852211	154.256	-0.33	-5.4	-4.94	2	2	40	0	3
-3.3	ZINC01845901	129.228	3.55	-0.66	-1.54	0	1	12	0	4
-3.3	ZINC04701625	87.122	1.32	-0.2	-1.63	0	2	29	0	1
-3.2	ZINC03844512	135.599	-2.34	0.43	-27.96	0	2	16	1	0
-3.2	ZINC03882605	115.201	2.81	-0.3	-1.86	0	1	12	0	2
-3.1	ZINC00167189	115.201	2.81	-0.3	-1.84	0	1	12	0	2
-3.0	ZINC01841344	101.174	2.28	-0.55	-1.9	0	1	12	0	1
-2.9	ZINC01736852	186.222	2.61	23.16	-24.77	0	0	0	0	1
-2.8	ZINC03852275	212.43	2.37	0.65	-4.32	0	0	0	0	4
-2.8	ZINC04712486	88.106	0.12	2.19	-5.32	0	2	18	0	2
-2.8	ZINC13410577	88.106	0.12	0.8	-3.3	0	2	18	0	2
-2.7	ZINC01846561	134.25	1.6	0.33	-10.94	0	0	0	0	0

Scores and properties of best NPD ligands docked with YwtF.
Score ZINC ID MWT LogP Desolv apolar Desolv polar HBD HBA tPSA charge rb
-9.1 ZINC08791231 478.552 4.49 -0.83 -18.27 2 7 85 0 4
-9.0 ZINC04235629 369.464 5.15 -0.3 -15.64 2 3 49 0 1
-9.0 ZINC04817561 522.645 6.76 -0.49 -13.4 0 6 66 0 2
-9.0 ZINC08790760 511.989 4.55 -2.74 -46.7 4 7 98 1 3
-9.0 ZINC12878012 497.962 4.19 9.69 -45.86 4 7 99 1 3
-9.0 ZINC12883374 477.544 3.94 10.27 -61.65 4 7 99 1 3
-8.9 ZINC08789997 497.962 4.17 -3.04 -61.56 4 7 98 1 3
-8.9 ZINC08790433 482.515 4.2 -0.41 -18.2 2 7 85 0 4
-8.9 ZINC08790759 511.989 4.55 -2.64 -61.09 4 7 98 1 3
-8.9 ZINC12885214 497.962 4.15 10.09 -68.52 4 7 99 1 3
-8.9 ZINC12902067 493.543 3.44 7.38 -65.63 5 8 119 1 3
-8.8 ZINC08297842 456.449 2.11 -3.22 -21.16 2 8 90 0 2
-8.8 ZINC02161108 472.609 4.88 11.07 -35.98 3 6 83 1 3
-8.8 ZINC12894751 433.532 3.77 8.9 -27.73 2 7 84 1 0
-8.8 ZINC12902062 493.543 3.44 6.95 -46.08 5 8 119 1 3

Scores and properties of worst NPD ligands docked with YwtF.
Score ZINC ID MWT LogP Desolv apolar Desolv polar HBD HBA tPSA charge rb
-3.0 ZINC01532620 103.121 -1.1 -2.48 -66.33 3 3 67 0 3
-3.0 ZINC01788405 117.172 -3.9 0.53 -33.37 2 3 43 1 2
-3.0 ZINC01845901 129.228 3.55 -0.66 -1.54 0 1 12 0 4
-3.0 ZINC01846032 115.201 2.73 -0.49 -1.59 0 1 12 0 2
-3.0 ZINC03844512 135.599 -2.34 0.43 -27.96 0 2 16 1 0
-3.0 ZINC04701625 87.122 1.32 -0.2 -1.63 0 2 29 0 1
-3.0 ZINC04712488 78.074 0.4 3.86 -8.96 0 2 47 0 0
-3.0 ZINC01594581 165.03 1.4 1.24 -2.92 0 1 17 0 1
-3.0 ZINC04701702 82.106 0.54 1.55 -5.8 1 2 28 0 0
-2.9 ZINC00167189 115.201 2.81 -0.3 -1.84 0 1 12 0 2
-2.9 ZINC03843381 206.33 -5.3 5.95 -89.67 0 4 18 2 5
-2.9 ZINC03843383 206.33 -5.3 5.5 -89.86 0 4 18 2 5
-2.9 ZINC03882605 115.201 2.81 -0.3 -1.86 0 1 12 0 2
-2.9 ZINC01728496 146.24 1.05 2.91 -7.23 0 2 36 0 2
-2.9 ZINC01763921 165.239 1.04 1.64 -6.62 0 3 46 0 3
-2.7 ZINC03852275 212.43 2.37 0.65 -4.32 0 0 0 0 4
-2.6 ZINC01841344 101.174 2.28 -0.55 -1.9 0 1 12 0 1
-2.6 ZINC01846561 134.25 1.6 0.33 -10.94 0 0 0 0 0
-2.6 ZINC13410577 88.106 0.12 0.8 -3.3 0 2 18 0 2
-2.5 ZINC04712486 88.106 0.12 2.19 -5.32 0 2 18 0 2
-2.4 ZINC01736852 186.222 2.61 23.16 -24.77 0 0 0 0 1

Scores and properties of worst NPD ligands docked with YwtF.
Score	ZINC ID	MWT	LogP	Desolv apolar	Desolv polar	HBD	HBA	tPSA	charge	rb
-3.0	ZINC01532620	103.121	-1.1	-2.48	-66.33	3	3	67	0	3
-3.0	ZINC01788405	117.172	-3.9	0.53	-33.37	2	3	43	1	2
-3.0	ZINC01845901	129.228	3.55	-0.66	-1.54	0	1	12	0	4
-3.0	ZINC01846032	115.201	2.73	-0.49	-1.59	0	1	12	0	2
-3.0	ZINC03844512	135.599	-2.34	0.43	-27.96	0	2	16	1	0
-3.0	ZINC04701625	87.122	1.32	-0.2	-1.63	0	2	29	0	1
-3.0	ZINC04712488	78.074	0.4	3.86	-8.96	0	2	47	0	0
-3.0	ZINC01594581	165.03	1.4	1.24	-2.92	0	1	17	0	1
-3.0	ZINC04701702	82.106	0.54	1.55	-5.8	1	2	28	0	0
-2.9	ZINC00167189	115.201	2.81	-0.3	-1.84	0	1	12	0	2
-2.9	ZINC03843381	206.33	-5.3	5.95	-89.67	0	4	18	2	5
-2.9	ZINC03843383	206.33	-5.3	5.5	-89.86	0	4	18	2	5
-2.9	ZINC03882605	115.201	2.81	-0.3	-1.86	0	1	12	0	2
-2.9	ZINC01728496	146.24	1.05	2.91	-7.23	0	2	36	0	2
-2.9	ZINC01763921	165.239	1.04	1.64	-6.62	0	3	46	0	3
-2.7	ZINC03852275	212.43	2.37	0.65	-4.32	0	0	0	0	4
-2.6	ZINC01841344	101.174	2.28	-0.55	-1.9	0	1	12	0	1
-2.6	ZINC01846561	134.25	1.6	0.33	-10.94	0	0	0	0	0
-2.6	ZINC13410577	88.106	0.12	0.8	-3.3	0	2	18	0	2
-2.5	ZINC04712486	88.106	0.12	2.19	-5.32	0	2	18	0	2
-2.4	ZINC01736852	186.222	2.61	23.16	-24.77	0	0	0	0	1

Scores and properties of best NPD ligands docked with RacE.
Score ZINC ID MWT LogP Desolv apolar Desolv polar HBD HBA tPSA charge rb
-7.7 ZINC03844349 407.43 0.3 -12.97 -149.76 8 9 146 2 3
-7.7 ZINC04015296 493.478 5.35 -0.41 -30.73 0 7 90 0 1
-7.7 ZINC04692014 464.379 0.35 -13.03 -21.58 8 12 210 0 3
-7.6 ZINC04349223 480.378 -0.62 -14.93 -20.03 9 13 230 0 4
-7.6 ZINC04349341 464.379 -0.36 -14.93 -21.97 8 12 210 0 4
-7.6 ZINC04349550 464.379 0.35 -13.78 -23.04 8 12 210 0 3
-7.6 ZINC08790691 477.497 2.18 -5.6 -40.78 5 10 144 1 4
-7.6 ZINC08876663 463.517 3.52 -2 -49.4 4 7 98 1 3
-7.6 ZINC12876895 449.443 1.3 3.15 -47.68 5 10 145 1 3
-7.6 ZINC12881872 497.915 2.41 2.84 -43.76 5 10 145 1 4
-7.5 ZINC03947432 448.38 0.19 -12.35 -20.07 7 11 190 0 4
-7.5 ZINC04349745 432.381 0.52 -12.5 -20.82 7 10 181 0 3
-7.5 ZINC02130311 462.526 2.61 -6.23 -46.17 5 8 123 1 3
-7.5 ZINC08627133 490.507 3.4 -8.82 -21.1 4 9 114 0 6
-7.5 ZINC08681631 480.378 -0.62 -15.55 -18.6 9 13 230 0 4
-7.5 ZINC08789670 463.47 0.34 -5.25 -66.98 5 10 144 1 4
-7.5 ZINC08876671 464.498 1.08 -7.03 -57.49 5 9 132 1 4
-7.5 ZINC08876675 464.498 1.08 -6.26 -57.36 5 9 132 1 4
-7.5 ZINC12882459 476.553 3.11 4.76 -46.33 5 8 124 1 3
-7.5 ZINC12883470 497.915 2.41 2.59 -37.28 5 10 145 1 4
-7.5 ZINC13409398 420.812 3.06 3.35 -19.89 3 8 121 0 1
-7.5 ZINC13409402 465.263 3.19 3.45 -19.66 3 8 121 0 1
-7.5 ZINC13424725 464.379 -0.36 -9.4 -17.73 8 12 211 0 4
-7.5 ZINC13424741 464.379 -0.33 -9.62 -20.16 8 12 211 0 4

Scores and properties of best NPD ligands docked with RacE.
Score	ZINC ID	MWT	LogP	Desolv apolar	Desolv polar	HBD	HBA	tPSA	charge	rb
-7.7	ZINC03844349	407.43	0.3	-12.97	-149.76	8	9	146	2	3
-7.7	ZINC04015296	493.478	5.35	-0.41	-30.73	0	7	90	0	1
-7.7	ZINC04692014	464.379	0.35	-13.03	-21.58	8	12	210	0	3
-7.6	ZINC04349223	480.378	-0.62	-14.93	-20.03	9	13	230	0	4
-7.6	ZINC04349341	464.379	-0.36	-14.93	-21.97	8	12	210	0	4
-7.6	ZINC04349550	464.379	0.35	-13.78	-23.04	8	12	210	0	3
-7.6	ZINC08790691	477.497	2.18	-5.6	-40.78	5	10	144	1	4
-7.6	ZINC08876663	463.517	3.52	-2	-49.4	4	7	98	1	3
-7.6	ZINC12876895	449.443	1.3	3.15	-47.68	5	10	145	1	3
-7.6	ZINC12881872	497.915	2.41	2.84	-43.76	5	10	145	1	4
-7.5	ZINC03947432	448.38	0.19	-12.35	-20.07	7	11	190	0	4
-7.5	ZINC04349745	432.381	0.52	-12.5	-20.82	7	10	181	0	3
-7.5	ZINC02130311	462.526	2.61	-6.23	-46.17	5	8	123	1	3
-7.5	ZINC08627133	490.507	3.4	-8.82	-21.1	4	9	114	0	6
-7.5	ZINC08681631	480.378	-0.62	-15.55	-18.6	9	13	230	0	4
-7.5	ZINC08789670	463.47	0.34	-5.25	-66.98	5	10	144	1	4
-7.5	ZINC08876671	464.498	1.08	-7.03	-57.49	5	9	132	1	4
-7.5	ZINC08876675	464.498	1.08	-6.26	-57.36	5	9	132	1	4
-7.5	ZINC12882459	476.553	3.11	4.76	-46.33	5	8	124	1	3
-7.5	ZINC12883470	497.915	2.41	2.59	-37.28	5	10	145	1	4
-7.5	ZINC13409398	420.812	3.06	3.35	-19.89	3	8	121	0	1
-7.5	ZINC13409402	465.263	3.19	3.45	-19.66	3	8	121	0	1
-7.5	ZINC13424725	464.379	-0.36	-9.4	-17.73	8	12	211	0	4
-7.5	ZINC13424741	464.379	-0.33	-9.62	-20.16	8	12	211	0	4

Scores and properties of worst NPD ligands docked with RacE.
Score ZINC ID MWT LogP Desolv apolar Desolv polar HBD HBA tPSA charge rb
-2.3 ZINC00167189 115.201 2.81 -0.3 -1.84 0 1 12 0 2
-2.3 ZINC03844512 135.599 -2.34 0.43 -27.96 0 2 16 1 0
-2.3 ZINC03852275 212.43 2.37 0.65 -4.32 0 0 0 0 4
-2.3 ZINC03882605 115.201 2.81 -0.3 -1.86 0 1 12 0 2
-2.3 ZINC04701625 87.122 1.32 -0.2 -1.63 0 2 29 0 1
-2.3 ZINC01594581 165.03 1.4 1.24 -2.92 0 1 17 0 1
-2.2 ZINC01846032 115.201 2.73 -0.49 -1.59 0 1 12 0 2
-2.2 ZINC01698890 82.102 0.4 3.15 -7.14 0 1 17 0 0
-2.1 ZINC01841344 101.174 2.28 -0.55 -1.9 0 1 12 0 1
-2.1 ZINC01736852 186.222 2.61 23.16 -24.77 0 0 0 0 1
-2.1 ZINC13410577 88.106 0.12 0.8 -3.3 0 2 18 0 2
-2.0 ZINC01846561 134.25 1.6 0.33 -10.94 0 0 0 0 0
-1.9 ZINC04712486 88.106 0.12 2.19 -5.32 0 2 18 0 2