Which software is used for the detection of toxicity in a molecule?

ToxTree is an open source application that estimates toxic hazard by applying a decision tree approach (Patlewicz et al., 2008). Compared to QSTR-like models, ToxTree is more interpretable and the fragments (SAs) can guide the chemists in modification of the molecules.

Which software can be used for prediction of toxicity in silico?

The VirtualToxLab is an in silico tool for predicting the toxic potential (endocrine and metabolic disruption, some aspects of carcinogenicity and cardiotoxicity) of drugs, chemicals and natural products.

How do you test for toxicity?

The basic tool for determining toxicity of substances to marine and aquatic organisms is the toxicity test. In its simplest form, toxicity testing is taking healthy organisms from a container of clean water and placing into one containing the same water with a known concentration of a pollutant.

What is toxicity prediction?

Toxicity prediction is very important to public health. Among its many applications, toxicity prediction is essential to reduce the cost and labor of a drug’s preclinical and clinical trials, because a lot of drug evaluations (cellular, animal, and clinical) can be spared due to the predicted toxicity.

Which is the type of toxicity testing?

The main types (e.g., single- and multiple-species tests, monitoring, in vitro studies, etc.) and important elements of the relevant and reliable tests such as selection of the test organisms, test concentration(s), and test conditions are described in this chapter.

What is the best source where you can find information about the toxicity of a compound?

Databases like Mvir (4) or SCORPION (5) are excellent sources for detailed information, for example, compounds from Scorpiones or DNA and protein sequence analysis.

What is PreADMET?

PreADMET is a web-based application for predicting ADME data and building drug-like library using in silico method.

What is a toxicity assay?

Cytotoxicity assays measure the ability of cytotoxic compounds to cause cell damage or cell death. Cytotoxicity assays are widely used in fundamental research and drug discovery to screen libraries for toxic compounds.

Which software predicts the toxicity of total of 12000 drugs?

The Tox21 Data Challenge has been the largest effort of the scientific community to compare computational methods for toxicity prediction. This challenge comprised 12,000 environmental chemicals and drugs which were measured for 12 different toxic effects by specifically designed assays.

What are the types of toxicity?

Types. There are generally five types of toxic entities; chemical, biological, physical, radiation and behavioural toxicity: Disease-causing microorganisms and parasites are toxic in a broad sense but are generally called pathogens rather than toxicants.

What is the best method for toxicity prediction?

One dominant and most developed toxicity prediction method is Quantitative Structure-Activity Relationships (QSAR) based on chemical structural parameters. This method uses statistics to establish, for a drug compound, a quantitative relationship between the structural or physicochemical characteristics and its physiological activities.

How do you predict toxicity using QSAR?

To reduce the expenses and uncertainties inherent of animal experiments, it is crucial to perform high-throughput computer toxicity predictions. One dominant and most developed toxicity prediction method is Quantitative Structure-Activity Relationships (QSAR) based on chemical structural parameters [10].

How can big data and artificial intelligence help in toxicity prediction?

In the era of Big Data and artificial intelligence, toxicity prediction can benefit from machine learning, which has been widely used in many fields such as natural language processing, speech recognition, image recognition, computational chemistry, and bioinformatics, with excellent performance.

How can I estimate toxicity without any external programs?

TEST allows a user to estimate toxicity without requiring any external programs. Users input a chemical to evaluate by drawing it in an included chemical sketcher window, entering a structure text file, or importing it from an included database of structures. Once entered, the toxicity is estimated using one of several advanced QSAR methodologies.