Table 1.

Traffic light scoring scheme for the first CACHE challenge defined by the CACHE organizers

TL value	(K$_D^{}$)	(Solubility)	LogP	MW	PSA	Rotatable bonds	Fsp3
0	(<20)	(>100 $\mathrm{\mu }$M)	<3	<400 Da	<120 Å2	0–7	>0.3
1	(<70)	(>50 $\mathrm{\mu }$M)	<4	<500 Da	<140 Å2	8–10	<0.3
2	(<100)	(<50 $\mathrm{\mu }$M)	>4	>500 Da	>140 Å2	$\ge$11	<0.2

Each compound is scored based on multiple physicochemical and structural properties, including dissociation constant (K$_D^{}$ ), solubility, logP (lipophilicity), molecular weight (MW), polar surface area (PSA), number of rotatable bonds, and the fraction of sp³ carbon atoms (Fsp³). A traffic light score (0, 1, or 2) is assigned, where lower scores indicate more desirable properties for drug discovery, and higher scores highlight less favorable characteristics. For filtering, K$_D^{}$ and solubility were excluded (marked with parentheses)