Research Article
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.
|