DrugMint: a webserver for predicting and designing of drug-like molecules

Biology Direct

Table 1 Top-10 Substructure fingerprints and their respective frequency in our dataset ^a

SubFP	Description	Approved		Experimental		Frequency difference
		N_{frag_aprd}	F_aprd	N_{frag_exp}	F_exp	(F_aprd-F_exp)
SubFP13	Primary_alcohol	139	0.69	539	1.13	-(0.44)
SubFP41	1-2Diol	67	0.31	663	1.29	-(0.98)
SubFP48	Aldehyde	4	0.16	79	1.35	-(1.19)
SubFP126	Alpha_hydorxyacid	1	0.07	50	1.39	-(1.32)
SubFP224	Sulfenic_derivatives	23	0.59	108	1.17	-(0.58)
SubFP237	Phosphoric_monoester	5	0.06	289	1.4	-(1.34)
SubFP238	Phosphoric_diester	3	0.2	47	1.33	-(1.13)
SubFP246	Phosphoric_acid_derivatives	16	0.1	506	1.38	-(1.28)
SubFP281	Sugar_pattern_1	71	0.34	627	1.28	-(0.94)
SubFP291	Mixed_anhydride	3	0.05	214	1.4	-(1.35)

^aN_{frag_aprd}: number of fragment in approved class, N_{frag_exp}: number of fragment in experimental class, F_aprd: frequency of particular fragment in approved class, F_exp: frequency of particular fragment in experimental class, negative sign indicates that these fingerprints are not preferable in approved drug.

ISSN: 1745-6150