Discovery of novel JAK1 inhibitors through combining machine learning, structure-based pharmacophore modeling and bio-evaluation

Table 4 Performance of the pharmacophore models based on hiphop algorithms

No	Feature	Ranking score	Direct hit (DH)	Partial hit (PH)	Max fit	Cluster	Cutoff	Precision	Recall	F1 score	Mcc
Hiphop1	RHHDAA	91.652	111111	000000	6	I	2.3290	0.7839	0.06338	0.1173	0.1511
Hiphop2	RHHDAA	91.151	111111	000000	6	I
Hiphop3	HHDDAA	90.903	111111	000000	6	II	2.2359	0.9020	0.1080	0.1929	0.2377
Hiphop4	HHDDAA	86.869	111111	000000	6	II
Hiphop5	RHDAA	85.124	111111	000000	5	III	2.5917	0.6407	0.08790	0.1546	0.1305
Hiphop6	RHDAA	84.703	111111	000000	5	III
Hiphop7	RHDAA	83.264	111111	000000	5	III
Hiphop8	RHDAA	83.264	111111	000000	5	III
Hiphop9	RHDAA	83.264	111111	000000	5	III
Hiphop10	RHDAA	83.030	111111	000000	5	III

ISSN: 1479-5876