Multi-parameter ranking

Compounds ranked by multi-parameter score, best first, with every criterion that went into it
Rank	Compound	Score (/ 8)	pIC50 mut≥ 8.0	Selectivity WT/mut (×)≥ 30×	MW (g/mol)≤ 500	cLogP≤ 4	TPSA (Å²)60–110 Å²	hERG pIC50≤ 5	Solubility (µM)≥ 50 µM	Clint (µL/min/mg)≤ 20
1	AFN-002701series A	7.581 breach	7.73	167×	309.3	2.52	93.8	3.84	53.6	12.3
2	AFN-002621series A	7.562 breaches	7.81	413×	351.4	2.56	108.6	4.04	45.8	12.7
3	AFN-002557series A	7.551 breach	7.51	180×	345.4	2.22	97.7	3.79	53.7	9.4
4	AFN-002634series A	7.542 breaches	7.35	78×	354.4	1.90	113.6	3.21	101.8	7.7
5	AFN-002397series A	7.491 breach	8.08	114×	365.4	2.57	70.1	4.31	26.3	12.0
6	AFN-002702series A	7.431 breach	7.26	53×	309.3	2.52	93.8	4.16	67.1	11.9
7	AFN-002714series A	7.371 breach	7.32	69×	312.3	1.86	98.7	3.53	79.4	14.2
8	AFN-002519series A	7.351 breach	7.59	163×	356.4	2.69	94.1	3.79	57.2	17.7
9	AFN-001534series A	7.302 breaches	7.76	115×	311.4	2.64	74.1	4.28	27.0	14.4
10	AFN-002661series A	7.291 breach	7.31	205×	291.3	2.38	93.8	3.94	78.2	18.5
11	AFN-002214series A	7.242 breaches	7.98	182×	350.4	2.77	68.1	4.10	28.7	19.9
12	AFN-002594series A	7.222 breaches	7.68	127×	408.3	2.79	89.8	4.19	37.6	17.1
13	AFN-002622series A	7.202 breaches	7.29	64×	351.4	2.56	108.6	3.68	74.8	20.6
14	AFN-002417series A	7.181 breach	8.14	169×	381.9	3.08	70.1	4.19	20.7	18.7
15	AFN-002237series A	7.173 breaches	7.63	93×	352.4	2.65	76.1	3.99	43.3	20.9
16	AFN-001674series A	7.172 breaches	7.79	153×	320.4	2.89	88.7	4.11	30.8	19.9
17	AFN-002339series A	7.162 breaches	7.68	95×	393.4	3.14	81.6	4.09	22.0	15.4
18	AFN-002974series A	7.123 breaches	7.60	55×	305.3	2.61	64.9	3.94	36.5	20.4
19	AFN-001989series A	7.102 breaches	8.11	197×	322.3	3.50	109.2	4.63	30.8	22.7
20	AFN-001993series A	7.072 breaches	7.86	172×	287.3	3.22	98.5	4.37	17.9	18.6
21	AFN-002787series A	7.043 breaches	7.16	25×	345.4	2.87	113.9	4.24	52.9	14.7
22	AFN-002381series A	7.033 breaches	8.18	139×	364.4	3.17	57.2	4.32	22.9	22.3
23	AFN-002757series A	7.012 breaches	7.31	42×	371.2	2.54	106.7	3.87	29.2	17.0
24	AFN-000221series A	7.012 breaches	7.46	113×	273.3	3.15	74.5	4.11	20.0	15.4
25	AFN-002502series A	6.992 breaches	7.01	32×	326.4	2.69	84.8	4.38	26.7	12.4
26	AFN-001503series A	6.982 breaches	7.33	201×	303.3	3.16	83.7	4.21	33.3	19.5
27	AFN-001597series A	6.982 breaches	7.81	162×	311.3	3.22	72.8	4.72	17.4	15.9
28	AFN-002743series A	6.972 breaches	7.07	42×	370.2	3.14	93.8	4.10	34.8	16.2
29	AFN-003297series A	6.952 breaches	6.79	23×	295.3	2.39	93.1	4.16	80.6	17.7
30	AFN-002790series A	6.952 breaches	7.19	33×	351.3	3.14	104.7	3.92	26.6	16.0
31	AFN-002463series A	6.953 breaches	7.14	22×	371.4	2.91	81.0	4.30	30.6	12.5
32	AFN-002239series A	6.922 breaches	7.75	49×	381.4	3.27	72.4	4.50	10.7	16.2
33	AFN-001454series A	6.921 breach	8.12	155×	315.8	3.28	64.9	4.88	16.5	16.9
34	AFN-001879series A	6.902 breaches	8.10	1,293×	303.3	3.16	83.7	4.06	19.3	26.4
35	AFN-000154series A	6.883 breaches	7.36	113×	269.3	2.76	55.6	4.56	19.1	12.7
36	AFN-003182series A	6.882 breaches	6.93	31×	282.3	3.13	70.9	4.56	30.7	14.5
37	AFN-000879series A	6.863 breaches	7.75	175×	317.4	3.47	83.7	4.53	20.4	23.8
38	AFN-002257series A	6.823 breaches	7.87	149×	368.8	3.17	76.1	4.60	14.7	22.2
39	AFN-000454series A	6.802 breaches	8.12	147×	299.8	3.58	55.6	4.44	10.6	18.5
40	AFN-002143series A	6.802 breaches	7.13	58×	316.4	3.22	77.7	4.17	22.7	18.1
41	AFN-000477series A	6.782 breaches	7.72	95×	301.7	3.47	63.6	4.61	11.8	18.8
42	AFN-001557series A	6.783 breaches	7.35	85×	293.3	3.08	72.8	4.35	36.0	26.7
43	AFN-002665series A	6.743 breaches	6.91	33×	308.3	3.13	80.9	4.03	35.1	21.1
44	AFN-002499series A	6.713 breaches	7.79	53×	406.5	3.05	75.6	4.29	15.4	25.6
45	AFN-002795series A	6.703 breaches	7.27	26×	368.4	3.35	109.6	4.42	13.5	16.1
46	AFN-000274series A	6.693 breaches	7.23	56×	269.3	2.76	55.6	4.63	22.4	16.7
47	AFN-000717series A	6.673 breaches	7.43	54×	353.2	3.31	87.4	4.06	14.9	22.1
48	AFN-002581series A	6.613 breaches	7.55	93×	405.3	3.45	84.8	4.25	10.0	20.8
49	AFN-002322series A	6.613 breaches	7.34	25×	363.4	3.13	72.4	4.67	14.5	16.8
50	AFN-003173series A	6.613 breaches	7.19	37×	267.3	3.49	71.2	4.29	14.3	20.2

Showing the best 50 of 485 ranked34 not ranked — 34 with no Selectivity WT/mut. A missing value is not a zero, so they are left out rather than scored down.

Desirability functions — 8 criteria, 8 points available

Each criterion maps its value onto 0–1 by the piecewise-linear function below, and the score is their sum. The shaded band or dashed line is the threshold the value is judged against separately — a compound can breach a threshold and still keep most of that criterion's point, which is exactly the trade-off this view exists to make visible.

pIC50 mut · ≥ 8.0Below 6 a hit is not worth optimising; 8 is the project's target.

Selectivity WT/mut (×) · ≥ 30× · log₁₀Fold, so log₁₀. Under 3× the window is noise; 30× is the margin the project asks for.

MW (g/mol) · ≤ 500Flat to 400, then falling: mass bought late is rarely paid back.

cLogP · ≤ 4A window, not a ceiling: too polar does not cross a membrane, too greasy binds everything.

TPSA (Å²) · 60–110 Å²A window on both sides, which is why a breach can mean two opposite problems.

hERG pIC50 · ≤ 5Predicted. Lower is better — this is the one criterion where a big number is the problem.

Solubility (µM) · ≥ 50 µM · log₁₀Predicted, and spanning decades, so log₁₀.

Clint (µL/min/mg) · ≤ 20Predicted intrinsic clearance; lower is better.