Predicting Dyspnea Inducers by Molecular Topology

Table 3

Results of prediction of dyspneagenicity through the discriminant function DF for the test set.

Compound	DF	Prob(A)	Class.	Compound	DF	Prob(A)	Class.
Active group
Acamprosate	0.778	0.685	A	Dirithromycin	5.284	0.995	A
Acyclovir	−0.704	0.331	I	Dobutamine	0.347	0.586	A
Alimta	−1.216	0.229	I	Eszopiclone	1.195	0.768	A
Ambrisentan	0.207	0.552	A	Flecainide	1.192	0.767	A
Amiodarone	0.76	0.682	A	Fluoxetine	−3.256	0.037	I
Atenolol	0.427	0.605	A	Ipratropiumbromide	0.519	0.627	A
ATP	2.634	0.933	A	Labetalol	−0.665	0.34	I
Bortezomib	2.13	0.894	A	Methamphetamine	−2.018	0.117	I
Clarithromycin	4.786	0.992	A	Mirtazapine	1.098	0.75	A
Clofarabine	2.441	0.92	A	Nimodipine	0.44	0.608	A
Clopidogrel	−2.056	0.114	I	Oxycodone	0.447	0.61	A
Cyanocobalamin	5.267	0.995	A	Propranolol	0.477	0.617	A
Cytarabine	0.946	0.72	A	Sildenafil	3.672	0.975	A
Dexrazoxane	−0.056	0.486	I	Ticagrelor	2.593	0.93	A
Dipyridamole	3.748	0.977	A	Trovafloxacin	1.574	0.828	A
Inactive group
Acecainide	1.21	0.77	A	Cibenzoline	−1.924	0.127	I
Aceclofenac	−0.952	0.279	I	Cocaine	−0.577	0.36	I
Acipimox	−0.692	0.334	I	Disulfiram	0.386	0.595	A
Acivicin	−0.901	0.289	I	Ergocalciferol	0.107	0.527	A
Acrivastine	−0.907	0.288	I	Flolan	−0.493	0.379	I
Adefovir	3.246	0.963	A	Folic acid	0.54	0.632	A
Ademetionine	1.008	0.733	A	Gonadorelin	4.554	0.99	A
Adiphenine	−1.527	0.179	I	Lisinopril	−1.382	0.201	I
Ajmaline	0.635	0.654	A	Lisuride	−0.846	0.3	I
Albendazole	−5.145	0.006	I	Loxoprofen	−3.178	0.04	I
Alclofenac	−3.074	0.044	I	Metaproterenol	−1.194	0.233	I
Alfentanil	0.078	0.52	A	Methyl phenidate	−1.979	0.121	I
Amifostine	−3.844	0.021	I	Mitotane	−7.45	0.001	I
Aminophenazone	0.998	0.731	A	Pantothenic	−3.674	0.025	I
Aminorex	−4.244	0.014	I	Penicillamine	−4.915	0.007	I
ASA	−2.311	0.09	I	Procainamide	−0.23	0.443	I
Ascorbic acid	1.378	0.799	A	Pyridoxine	−1.065	0.256	I
Balsalazide	−1.582	0.171	I	Repaglinide	1.438	0.808	A
Bezafibrate	−0.573	0.361	I	Thiamine	−1.881	0.132	I
Biotin	−5.031	0.006	I	Tretinoin	−3.889	0.02	I
Bucillamine	−3.581	0.027	I	Troglitazone	2.314	0.91	A
Carnidazole	0.668	0.661	A	Valproic acid	−6.145	0.002	I
Cefpodoxime	−0.139	0.466	I

Prob(A): probability of activity. DF: discriminant function. Class.: classification as active or inactive.