List of selected OCHEM models
Models with environmental and health related end-points
Ready Biodegradability (classification)[1] https://ochem.eu/model/29
ALOGPS 2.1 LogS (Solubility in water)[2] https://ochem.eu/model/536 - no AD
LogS (Solubility in water based on Yalkowsky equation)[3] https://ochem.eu/model/511 - no AD
LogS (Solubility in water)[4] https://ochem.eu/model/784
ALOGPS 2.1 LogP (Lipophilicity)[5] https://ochem.eu/model/535 - no AD
LogP (Lipophilicity) for Platinum complexes[6] https://ochem.eu/model/494
LogP and logS (Lipophilicity and Solubility in water)[7] for Platinum complexes, https://ochem.eu/model/1190
CYP1A2 inhibition, (classification)[8] https://ochem.eu/model/30
CYP1A2 modulation, (classification)[9] https://ochem.eu/model/159
CYP2C9 modulation, (classification)[9] https://ochem.eu/model/160
CYP2C19 modulation, (classification)[9] https://ochem.eu/model/161
CYP2D6 modulation, (classification)[9] https://ochem.eu/model/162
CYP3A4 modulation, (classification)[9] https://ochem.eu/model/163
Boiling point[10] https://ochem.eu/model/9 - no AD
LogKoc (Koc is the partition coefficient of the contaminant in the organic fraction of the soil), https://ochem.eu/model/10 - no AD
BCF (Bio-concentration factor)[11] https://ochem.eu/model/8
BCF (Bio-concentration factor)[12] https://ochem.eu/model/17 - no AD
Solubility in DMSO[13] https://ochem.eu/model/28
Toxicity against T. Pyriformis (environmental toxicity)[14] https://ochem.eu/model/3
Tetrahymena pyriformis toxicity (classification)[15] https://ochem.eu/model/998
Daphnia magna toxicity (classification)[15] https://ochem.eu/model/985
Fathead minnow toxicity (classification)[15] https://ochem.eu/model/991
Ames test (mutagenicity) (classification)[16] https://ochem.eu/model/1
Transthyretin binding (classification)[17] https://ochem.eu/model/302
Transthyretin binding activity - Tox24 endpoint[18] https://ochem.eu/model/1149
Androgen receptor binding (classification)[17] https://ochem.eu/model/301
Estrogen receptor binding (classification)[17] https://ochem.eu/model/300
Lowest effect dose[19] https://ochem.eu/model/174
Melting point (n=47427 molecules)[20] https://ochem.eu/model/213
Melting point (n=275133 molecules)[21] https://ochem.eu/model/506
Melting point for PFC compounds[22] https://ochem.eu/model/40
Melting point for ionic liquids[23] https://ochem.eu/model/843
Melting point, decomposition and glass-transition temperatures for ionic liquids[3] https://ochem.eu/model/929
Pyrolysis (degradation) point[21] https://ochem.eu/model/500
CERAPP Estrogen receptor Binding (classification)[24] https://ochem.eu/model/299
CERAPP Estrogen receptor Agonists (classification)[24] https://ochem.eu/model/297
CERAPP Estrogen receptor Antagonists (classification)[24] https://ochem.eu/model/285
Tox21 endpoints:
AhR - aryl hydrocarbon receptor NR-AhR (classification)[25] https://ochem.eu/model/512
Aromatase - NR-Aromatase (classification)[25] https://ochem.eu/model/513
PPARg -peroxisome proliferator-activated receptor gamma, NR-PPAR-gamma (classification)[25] https://ochem.eu/model/514
Androgen receptor - NR-AR (classification)[25] https://ochem.eu/model/515
Androgen receptor (luciferase) - NR-AR-LBD (classification)[25] https://ochem.eu/model/516
Estrogen receptor alpha - NR-ER[25] https://ochem.eu/model/517
Estrogen receptor alpha (luciferase)- NR-ER-LBD[25] https://ochem.eu/model/518
Nuclear factor - SR-ARE[25] https://ochem.eu/model/533
Heat shock factor response element - SR-HSE[25] https://ochem.eu/model/530
Genotoxicity - SR-ATAD5[25] https://ochem.eu/model/529
mitochondrial membrane potential - SR-MMP[25] https://ochem.eu/model/531
DNA damage p53 pathway - SR-p53[25] https://ochem.eu/model/532
hERG K+ Channel Blocking (classification)[26] https://ochem.eu/model/627
COMPARA Androgen receptor binding, agonist, antagonist[27] https://ochem.eu/model/709 - multitask model
Multitask toxicity ({LD50,TDLo,LDLo} X {oral,intraperitoneal,intravenous,subcutaneous} X {guinea pig,mammal,man/women,rat,mouse,rabbit})[28] https://ochem.eu/model/635
Critical micelle concentration of Surfactants[29] https://ochem.eu/model/815
Respiratory Sensitizers[30] https://ochem.eu/model/796
Hematotoxicity[31] https://ochem.eu/model/842
Ototoxicity[32] https://ochem.eu/model/890
Nephrotoxicity[33] https://ochem.eu/model/879
Mitochondrial toxicity[34] https://ochem.eu/model/1054
Electrical conductivity for ionic liquids[35] https://ochem.eu/model/1073
Viscosity for ionic liquids[35] https://ochem.eu/model/1076
Density for ionic liquids[35] https://ochem.eu/model/1079
Endocrine Disrupting-pregnane X receptor (classification)[36] https://ochem.eu/model/1064
Estrogen receptor (classification)[36] https://ochem.eu/model/1058
Androgen receptor (classification)[36] https://ochem.eu/model/1070
Vapor pressure - reproduction of PLS model [38] https://ochem.eu/model/1197
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