Comparison of PMIS and PDPS. For parameters with a defined range, the score is 0% for values below the minimum and 100% for values greater than the maximum. Within this range, there is a linear relationship between the value and the score.

Parameter	PMIS value range (weight) note	PDPS value range (weight) note
Potency (biochemical)	5–10 [−log(M)] (4)	6.5–7 [−log(M)] (2)
Selectivity	Complex selectivity score normalized per target (8)	10–30-Fold (2)
Potency (cell-based)	5 [−log(M)] (2) without the evidence of primary target engagement	5.5–6 [−log(M)] (2) with the evidence of primary target engagement
Inactive analogue	Binary (1)	Binary (1)
Orthogonal probe	—	Binary (1)
SAR	Binary (1)	—
Structural alert	Binary (1) PAINS	Binary (1 and −3 for historical compounds) PAINS, aggregators + other nuisance compounds in cellular assays, historical compounds
Probe-likeness determination	Independent of the score value, compounds labelled as possible suitable probes if they meet minimum quality criteria (100 nM potency, 10 μM cell potency, 10-fold selectivity)	Compounds labelled as P&D approved for PDPS >70%
Probe-like compounds count	3187	1109