ranking

Phase 5q STRC v5.3 — within-target τRAMD ranking (n=20)

Substrate: Phase-5d-truncated 151_e1659a fragment (1066-1216), AMBER14SB+GAFF2 OBC2, am1bcc receptor charges, Gasteiger ligand charges. 20 replicas/ligand × τRAMD biased MD; 14 kcal/(mol·Å), rMin 0.025 nm, ramdSteps 50, maxDist 4 nm; cap 5 ns biased / 30 min wall per replica.

Ranking by mean τ (high → low; longer = better)

Rank	Ligand	n_unbound / n_total	τ̄ (ps)	SEM	median	range (min/max)
1	v5.3__aq3__adamantyl__acylsulfonamide_SO2Me__-CF3	20/20	21.59	2.50	17.45	15.2 / 59.8
2	v5.3__aq3__adamantyl__acylsulfonamide_SO2Me__-Cl	20/20	17.46	0.60	17.20	13.9 / 25.7
3	v5.3__aq3__1-indanyl__acylsulfonamide_SO2Me__-Cl	20/20	15.90	0.82	14.95	10.8 / 28.7

Within-target spread

• σ_within (max/min mean τ̄) = 1.358× (n=5 was 1.45×; n=20 tighter)
• σ_within (median-based, outlier-robust) = 1.167×
• Lemma cross-target bound = 2 × σ_within = 2.715× ≪ 5× kinetic-selectivity gate

Per-replica raw

v5.3__aq3__1-indanyl__acylsulfonamide_SO2Me__-Cl

Rep	τ (ps)	wall (min)	exit_step	unbound
0	17.9	1.00	8950	True
1	28.7	1.37	14350	True
2	14.6	0.68	7300	True
3	14.2	0.36	7100	True
4	14.6	0.41	7300	True
5	17.2	1.70	8600	True
6	18.8	1.77	9400	True
7	17.8	1.73	8900	True
8	12.9	1.28	6450	True
9	13.9	1.34	6950	True
10	12.4	1.13	6200	True
11	15.4	1.38	7700	True
12	15.0	1.42	7500	True
13	15.0	1.20	7500	True
14	14.7	1.01	7350	True
15	19.1	0.81	9550	True
16	10.8	0.44	5400	True
17	13.8	0.72	6900	True
18	16.3	1.15	8150	True
19	14.9	1.00	7450	True

v5.3__aq3__adamantyl__acylsulfonamide_SO2Me__-Cl

Rep	τ (ps)	wall (min)	exit_step	unbound
0	15.2	1.02	7600	True
1	17.3	1.04	8650	True
2	15.6	0.75	7800	True
3	15.6	0.83	7800	True
4	18.6	0.63	9300	True
5	17.0	1.58	8500	True
6	17.1	1.18	8550	True
7	18.2	1.08	9100	True
8	17.5	1.21	8750	True
9	16.9	1.13	8450	True
10	16.0	0.84	8000	True
11	14.6	1.04	7300	True
12	17.3	1.02	8650	True
13	18.7	1.21	9350	True
14	25.7	1.26	12850	True
15	20.4	1.24	10200	True
16	18.4	1.21	9200	True
17	13.9	0.98	6950	True
18	14.6	0.68	7300	True
19	20.7	0.98	10350	True

v5.3__aq3__adamantyl__acylsulfonamide_SO2Me__-CF3

Rep	τ (ps)	wall (min)	exit_step	unbound
0	21.9	1.22	10950	True
1	16.6	0.87	8300	True
2	18.8	0.93	9400	True
3	17.6	0.56	8800	True
4	44.5	1.64	22250	True
5	17.6	1.69	8800	True
6	16.8	1.18	8400	True
7	15.4	1.10	7700	True
8	17.3	1.31	8650	True
9	19.4	0.99	9700	True
10	59.8	3.58	29900	True
11	16.7	0.86	8350	True
12	26.6	1.70	13300	True
13	16.3	1.07	8150	True
14	15.2	1.06	7600	True
15	16.1	0.77	8050	True
16	15.9	0.85	7950	True
17	24.8	1.60	12400	True
18	15.3	1.03	7650	True
19	19.1	0.94	9550	True