Training set Structures Q2 RMSE

HIV-1 Protease pIC50:

1440

0.81

0.64

HIV-1 Reverse transcriptase pIC50:

1393

0.68

0.60

HIV-1 Integrase pIC50:

1436

0.83

0.56

HIV-1 REV pIC50:

105

0.55

0.34
Training set Structures Sensivity Specifity

HIV-1 TAT pIC50:

2566

0.79

0.82
HIV-associated comorbidity Structures in training set IAP

Alzheimer's disease treatment

2639

0.90

Amyotrophic lateral sclerosis treatment

463

0.94

Analgesic

16272

0.88

Antiamyloidogenic

284

0.92

Antianorexic

102

0.96

Antiarthritic

13767

0.87

Antidepressant

11164

0.92

Antidiabetic

21403

0.89

Antidiabetic (type 2)

3182

0.94

Antifungal

5074

0.93

Antiinflammatory

9804

0.86

Antileprosy

82

0.94

Antileukemic

5109

0.94

Antimigraine

2172

0.95

Antineoplastic (bladder cancer)

378

0.90

Antineoplastic (brain cancer)

1008

0.90

Antineoplastic (breast cancer)

5668

0.92

Antineoplastic (colorectal cancer)

5740

0.94

Antineoplastic (endocrine cancer)

236

0.88

Antineoplastic (gastric cancer)

635

0.92

Antineoplastic (hematological cancer)

80

0.75

Antineoplastic (liver cancer)

412

0.90

Antineoplastic (lymphocytic leukemia)

2813

0.96

Antineoplastic (lymphoma)

992

0.94

Antineoplastic (melanoma)

1714

0.93

Antineoplastic (multiple myeloma)

208

0.88

Antineoplastic (myeloid leukemia)

133

0.81

Antineoplastic (non-Hodgkin's lymphoma)

83

0.85

Antineoplastic (non-small cell lung cancer)

965

0.91

Antineoplastic (ovarian cancer)

2047

0.95

Antineoplastic (pancreatic cancer)

360

0.89

Antineoplastic (renal cancer)

547

0.90

Antineoplastic (sarcoma)

331

0.92

Antineoplastic (small cell lung cancer)

211

0.87

Antineoplastic (solid tumors)

778

0.88

Antineoplastic antibiotic

1697

0.98

Antineurogenic pain

1162

0.92

Antiobesity

12280

0.91

Antiprotozoal (Leishmania)

1988

0.95

Antismoking

220

0.97

Antiviral (Hepatitis B)

449

0.96

Antiviral (Hepatitis C)

6807

0.97

Antiviral (Papilloma)

77

0.95

Atherosclerosis treatment

4552

0.89

Attention deficit/hyperactivity disorder treatment

676

0.97

Autoimmune disorders treatment

8944

0.88

Biliary tract disorders treatment

97

0.90

Cachexia treatment

265

0.96

Cancer associated disorders treatment

51

0.87

Cocain dependency treatment

235

0.96

Cognition disorders treatment

11383

0.90

Cystic fibrosis treatment

622

0.94

Dependence treatment

2076

0.94

Dermatologic

7173

0.90

Diabetic neuropathy treatment

61

0.81

Endocrine disorders treatment

16

0.84

Female sexual dysfunction treatment

129

0.97

Gastric emptying disorders treatment

99

0.96

Gastrointestinal disorders treatment

305

0.93

Gynecological disorders treatment

1084

0.98

Heart failure treatment

1632

0.94

Immunomodulator

2776

0.91

Immunostimulant

1135

0.92

Immunosuppressant

4252

0.89

Inflammatory Bowel disease treatment

2987

0.91

Lipoprotein disorders treatment

4667

0.95

Macular degeneration treatment

256

0.94

Multiple sclerosis treatment

3001

0.92

Myelodysplastic syndrome treatment

52

0.75

Neuropathy treatment

26

0.89

Pancreatic disorders treatment

400

0.97

Preneoplastic conditions treatment

8

0.87

Prostate cancer treatment

2944

0.93

Psychotropic

32069

0.87

Renal disease treatment

1788

0.95

Rheumatoid arthritis treatment

1925

0.90

Scleroderma treatment

22

0.84

Sickle-cell anemia treatment

55

0.93

Sleep apnea treatment

79

0.95

Sleep disorders treatment

2425

0.96

Wound healing agent

638

0.94