Predicting Dyspnea Inducers by Molecular Topology

Table 1

Classification of compounds showing and not showing dyspnea, obtained by linear discriminant analysis on the training set.

Compound	DF	Prob(A)	Class.	Compound	DF	Prob(A)	Class.
Active group
Adenosine	2.259	0.905	A	Mycophenolic acid	−1.514	0.18	I
Amphotericin	3.866	0.979	A	Nelarabine	3.177	0.96	A
Anagrelide	5.07	0.994	A	Nicotine	0.575	0.64	A
Anastrozole	−2.044	0.115	I	Nilutamide	−2.939	0.05	I
Argatroban	2.23	0.903	A	Pentostatin	2.321	0.911	A
Atovaquone	−0.122	0.47	I	Pergolide	0.822	0.695	A
Busulfan	2.502	0.924	A	Pindolol	2.179	0.898	A
Capecitabine	2.054	0.886	A	Porfimersodium	1.69	0.844	A
Cidofovir	3.462	0.97	A	Propafenone	1.127	0.755	A
Cyclosporine	4.788	0.992	A	Ribavirin	2.928	0.949	A
Daunorubicin	2.559	0.928	A	Risperidone	1.021	0.735	A
Dofetilide	3.228	0.962	A	Sprycel	0.917	0.715	A
Hycamtin	1.16	0.762	A	Tiagabine	−2.125	0.107	I
Imatinib	1.837	0.863	A	Tobramycin	4.012	0.982	A
Irinotecan	1.287	0.784	A	Vinorelbine	3.295	0.964	A
Lenalidomide	−1.628	0.164	I	Zoledronic acid	2.792	0.942	A
Mitoxantrone	2.082	0.889	A
Inactive group
Acitretin	−2.385	0.084	I	Lamotrigine	−3.637	0.026	I
Allopurinol	−1.102	0.249	I	Latanoprost	−0.038	0.491	I
Alprazolam	−2.209	0.099	I	Leflunomide	−1.467	0.187	I
Altretamine	−1.527	0.178	I	Loratadine	−2.907	0.052	I
Amlodipine	−0.004	0.499	I	Lorazepam	−2.892	0.053	I
Bexarotene	−2.322	0.089	I	Mesalamine	−3.105	0.043	I
Buspirone	0.36	0.589	A	Misoprostol	−0.17	0.458	I
Carbamazepine	−4.109	0.016	I	Nabilone	1.131	0.756	A
Carmustine	−4.441	0.012	I	Nabumetone	−1.483	0.185	I
Celecoxib	−1.132	0.244	I	Naproxen	−4.037	0.017	I
Chantix	0.949	0.721	A	Nicardipine	0.558	0.636	A
Clonazepam	−1.456	0.189	I	Nitric oxide	−3.517	0.029	I
Clozapine	0.327	0.581	A	Nitroglycerin	−3.265	0.037	I
Cysteamine	−6.532	0.001	I	Olanzapine	−0.006	0.499	I
Deferasirox	0.062	0.516	A	Oxcarbazepine	−2.257	0.095	I
Desloratadine	−2.321	0.089	I	Oxybutynin	0.131	0.533	A
Desvenlafaxine	−1.86	0.135	I	Phentermine	−1.992	0.12	I
Diclofenac	−0.314	0.422	I	Propofol	−2.077	0.111	I
Didanosine	−0.853	0.299	I	Riluzole	−5.256	0.005	I
Entacapone	0.009	0.502	A	Ritonavir	−0.438	0.392	I
Estazolam	−3.203	0.039	I	Selegiline	−0.388	0.404	I
Femara	−2.381	0.085	I	Tacrine	−0.196	0.451	I
Fenofibrate	−0.079	0.48	I	Telbivudine	−0.065	0.484	I
Flurbiprofen	−3.028	0.046	I	Temazepam	−2.125	0.107	I
Fluvoxamine	−2.285	0.092	I	Temozolomide	0.312	0.577	A
Gabapentin	−4.73	0.009	I	Terbinafine	0.013	0.503	A
Gadoversetamide	0.613	0.649	A	Thalidomide	−1.799	0.142	I
Guanfacine	−6.447	0.002	I	Theophylline anhydrous	0.306	0.576	A
Indomethacin	−1.603	0.168	I	Valsartan	−3.183	0.04	I
Iopromide	−0.36	0.411	I	Venlafaxine	−0.794	0.311	I
Isocarboxazid	−2.376	0.085	I	Ziagen	−0.435	0.393	I
Isradipine	−1.116	0.247	I	Zidovudine	−1.208	0.23	I
Ketoprofen	−3.277	0.036	I	Zolmitriptan	−2.13	0.106	I
Lamivudine	−3.59	0.027	I	Zolpidem	0.006	0.502	A

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