There are various softwares for toxicity studies but the accuracy varies alot. For toxicity i would like to prefer Simulation Plus ADMET software and tools, where you learn about many different ways to test your hypothesis. Meanwhile the software gives u right to publish your intellectual proprietary data (Research article or any other communication paper), only u need to acknowledge them in your research paper during the evaluation period, which can be furthermore extended on request.
This software has a separate module for Toxicity where it covers:
Estrogen receptor toxicity (two models: qualitative and, if toxic, quantitative ratio of IC50 estradiol/IC50 compound).
Androgen receptor toxicity (two models: qualitative and, if toxic, quantitative ratio of IC50 androgen/IC50 compound).
Maximum recommended therapeutic dose (MRTD).
Environmental bioconcentration factor (a.k.a. bioaccumulation factor).
Fathead minnow lethality as LC50.
Acute toxicity in Daphnia magna (water fleas) as pLC50.
Allergenic skin sensitization.
Allergenic respiratory sensitization.
Mutagenic chromosomal aberrations.
Phospholipidosis.
Reproductive / developmental toxicity.
Acute toxicity in rats as LD50.
Carcinogenicity in rats as TD50.
Carcinogenicity in mice as TD50.
UPDATED:Qualitative filter of mutagenicity in 10 strains of Salmonella bacteria.
hERG-encoded K+ channel affinity (two models: qualitative and quantitative as pIC50)
Acute toxicity in Tetrahymena pyriformis as pIGC50 (growth inhibition).
Human liver adverse effects of drugs as the binary likelihood of causing elevation in diagnostic liver enzymes: alkaline phosphatase, SGOT, SGPT, LDH, and GGT.
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