Table 1.
Positive and negative control drugs to generate training and test sets for the supervised machine learning algorithms.
| Training set |
Test set |
||||
|---|---|---|---|---|---|
| Molecule Name | Class | LBE | Molecule Name | Class | LBE |
| Spike protein | Spike protein | ||||
| Atazanavir | 1 | −7.50 | Indinavir | 1 | −8.20 |
| Bevirimat | 1 | −7.20 | Grazoprevir | 1 | −8.30 |
| Calanolide A | 1 | −8.60 | Elbasvir | 1 | −8.70 |
| Capravirine | 1 | −7.00 | Dolutegravir | 1 | −8.00 |
| Cobicistat | 1 | −7.70 | Delavirdine | 1 | −7.00 |
| Lopinavir | 1 | −8.30 | Darunavir | 1 | −7.90 |
| Maraviroc | 1 | −8.20 | Dapivirine | 1 | −8.20 |
| Nelfinavir | 1 | −8.10 | Daclatasvir | 1 | −8.70 |
| Nevirapine | 1 | −7.10 | Acetylcholine | 0 | −4.40 |
| Ombitasvir | 1 | −8.80 | Mechlorethamine | 0 | −3.40 |
| Raltegravir | 1 | −7.50 | Succinylcholine | 0 | −4.40 |
| Rilpivirine | 1 | −7.30 | Disulfiram | 0 | −3.80 |
| Ritonavir | 1 | −8.10 | Methimazole | 0 | −3.80 |
| Saquinavir | 1 | −8.20 | Dimercaprol | 0 | −3.50 |
| Tipranavir | 1 | −7.70 | Dalfampridine | 0 | −4.40 |
| Velpatasvir | 1 | −9.80 | Tolbutamide | 0 | −5.50 |
| Acepromazine | 0 | −7.00 | Naproxen | 0 | −6.90 |
| Acetaminophen | 0 | −5.60 | Mephentermine | 0 | −5.20 |
| Acetylsalicylic acid | 0 | −6.00 | |||
| Amiodarone | 0 | −6.40 | |||
| Amphetamine | 0 | −5.50 | |||
| Bretylium | 0 | −5.50 | |||
| Captodiame | 0 | −6.10 | |||
| Carbachol | 0 | −4.10 | |||
| Cetylpyridinium | 0 | −5.30 | |||
| Choline | 0 | −3.90 | |||
| Colestipol | 0 | −4.60 | |||
| Dinoprostone | 0 | −4.10 | |||
| Dopamine | 0 | −5.60 | |||
| Etilefrine | 0 | −5.70 | |||
| Fluvoxamine | 0 | −5.80 | |||
| Ibuprofen | 0 | −6.40 | |||
| Loxoprofen | 0 | −6.70 | |||
| Methacholine | 0 | −4.40 | |||
| Methenamine | 0 | −4.80 | |||
| Orlistat |
0 |
−4.30 |
|||
| Nucleocapsid protein | Nucleocapsid protein | ||||
| Training set | Test set | ||||
|
Molecule Name |
class |
LBE |
Molecule Name |
class |
LBE |
| Abacavir | 1 | −7.00 | CalanolideA | 1 | −8.40 |
| Bevirimat | 1 | −8.40 | Cobicistat | 1 | −7.20 |
| Capravirine | 1 | −8.50 | Daclatasvir | 1 | −8.50 |
| Darunavir | 1 | −7.70 | Dapivirine | 1 | −7.90 |
| Delavirdine | 1 | −8.00 | Indinavir | 1 | −8.40 |
| Dolutegravir | 1 | −7.70 | Maraviroc | 1 | −8.20 |
| Elbasvir | 1 | −8.60 | Nelfinavir | 1 | −7.80 |
| Grazoprevir | 1 | −7.70 | Nevirapine | 1 | −7.60 |
| Ombitasvir | 1 | −7.50 | Acetylcholine | 0 | −3.80 |
| Raltegravir | 1 | −7.60 | Carbachol | 0 | −3.90 |
| Remdesivir | 1 | −7.10 | Cetylpyridinium | 0 | −4.60 |
| Rilpivirine | 1 | −7.80 | Choline | 0 | −3.30 |
| Saquinavir | 1 | −9.40 | Colestipol | 0 | −4.30 |
| Suramin | 1 | −8.40 | Dinoprostone | 0 | −6.60 |
| Tipranavir | 1 | −7.80 | Mechlorethamine | 0 | −3.60 |
| Velpatasvir | 1 | −8.80 | Methacholine | 0 | −4.00 |
| Acepromazine | 0 | −6.50 | Naproxen | 0 | −6.50 |
| Acetaminophen | 0 | −4.90 | Orlistat | 0 | −4.80 |
| Acetylsalicylic acid | 0 | −5.10 | |||
| Amiodarone | 0 | −7.00 | |||
| Amphetamine | 0 | −5.40 | |||
| Bretylium | 0 | −4.90 | |||
| Captodiame | 0 | −5.90 | |||
| Dalfampridine | 0 | −4.10 | |||
| Dimercaprol | 0 | −2.80 | |||
| Disulfiram | 0 | −4.20 | |||
| Dopamine | 0 | −5.20 | |||
| Etilefrine | 0 | −5.30 | |||
| Fluvoxamine | 0 | −4.70 | |||
| Ibuprofen | 0 | −6.10 | |||
| Loxoprofen | 0 | −6.40 | |||
| Mephentermine | 0 | −5.20 | |||
| Methenamine | 0 | −3.90 | |||
| Methimazole | 0 | −3.70 | |||
| Succinylcholine | 0 | −4.20 | |||
| Tolbutamide |
0 |
−6.60 |
|||
| 2′-o-ribose methyl transferase | 2′-o-ribose methyl transferase | ||||
| Training set | Test set | ||||
|
Molecule Name |
class |
LBE |
Molecule Name |
class |
LBE |
| Abacavir | 1 | −7.20 | Elbasvir | 1 | −8.70 |
| Atazanavir | 1 | −7.20 | Dolutegravir | 1 | −9.00 |
| Bevirimat | 1 | −9.80 | Delavirdine | 1 | −8.90 |
| Calanolide A | 1 | −8.50 | Darunavir | 1 | −8.00 |
| Capravirine | 1 | −7.10 | Ritonavir | 1 | −8.10 |
| Cobicistat | 1 | −8.20 | Rilpivirine | 1 | −7.90 |
| Daclatasvir | 1 | −9.70 | Remdesivir | 1 | −7.60 |
| Dapivirine | 1 | −8.30 | Raltegravir | 1 | −10.30 |
| Grazoprevir | 1 | −7.80 | Ombitasvir | 1 | −10.00 |
| Indinavir | 1 | −8.60 | Acetylcholine | 0 | −4.00 |
| Lopinavir | 1 | −7.40 | Mechlorethamine | 0 | −3.30 |
| Maraviroc | 1 | −8.40 | Succinylcholine | 0 | −5.00 |
| Nelfinavir | 1 | −7.60 | Disulfiram | 0 | −4.00 |
| Saquinavir | 1 | −9.30 | Methimazole | 0 | −3.50 |
| Suramin | 1 | −9.60 | Dimercaprol | 0 | −3.00 |
| Tipranavir | 1 | −8.90 | Dalfampridine | 0 | −3.90 |
| Velpatasvir | 1 | −9.20 | Tolbutamide | 0 | −6.60 |
| Zanamivir | 1 | −7.00 | Naproxen | 0 | −6.90 |
| Acepromazine | 0 | −6.20 | Captodiame | 0 | −5.50 |
| Acetaminophen | 0 | −5.50 | |||
| Acetylsalicylic acid | 0 | −6.00 | |||
| Amiodarone | 0 | −6.50 | |||
| Amphetamine | 0 | −4.60 | |||
| Bretylium | 0 | −4.90 | |||
| Carbachol | 0 | −4.20 | |||
| Cetylpyridinium | 0 | −4.10 | |||
| Choline | 0 | −3.30 | |||
| Colestipol | 0 | −4.60 | |||
| Dinoprostone | 0 | −5.50 | |||
| Dopamine | 0 | −5.80 | |||
| Etilefrine | 0 | −6.10 | |||
| Fluvoxamine | 0 | −6.20 | |||
| Ibuprofen | 0 | −6.20 | |||
| Loxoprofen | 0 | −6.90 | |||
| Mephentermine | 0 | −5.40 | |||
| Methacholine | 0 | −4.30 | |||
| Methenamine | 0 | −4.00 | |||
| Orlistat | 0 | −5.40 | |||
1, positive control drug; 0, negative control drug.
LBE, lowest binding energy (kcal/mol).