Determining the toxicity of chemicals is necessary to identify their harmful effects on humans, animals, plants, or the environment. It is also one of the main steps in drug design.
Source text:
(Raies and Bajic, 2016) In silico toxicology: computational methods for the prediction of chemical toxicity. Wiley Interdiscip Rev Comput Mol Sci.
An integrated web-based platform for molecular descriptor and fingerprint…
An integrated web-based platform for molecular descriptor and fingerprint computation. ChemDes provides more than 3,679 molecular descriptors that are divided into 61 logical blocks. In addition, it…
Predicts many kinds of biological activity for compounds from different…
Predicts many kinds of biological activity for compounds from different chemical series based on their 2D structural formulas. PASS finds new targets mechanisms for some ligands. It can reveal new…
Gives accurate mutagenicity predictions quickly. Sarah Nexus is a…
Gives accurate mutagenicity predictions quickly. Sarah Nexus is a statistical-based system that uses a unique machine-learning methodology to build a statistical model for Ames mutagenicity. This…
Allows pharmacophore identification. GUSAR is based on quantitative…
Allows pharmacophore identification. GUSAR is based on quantitative neighborhoods of atoms (QNA), multilevel neighborhoods of atoms (MNA) descriptors, and self-consistent regression (SCR) algorithm.…
Provides a benchmark dataset with more than 280 drugs representing a wide range…
Provides a benchmark dataset with more than 280 drugs representing a wide range of therapeutic categories and daily dosage amounts. LTKB aims to develop content-rich resources to improve the basic…
Implements algorithms for interpreting predictions made using the randomForest…
Implements algorithms for interpreting predictions made using the randomForest package. rfFC is an R package that calculates the feature contributions of an user dataset and an existing Random Forest…
Allows to predict xenobiotic’s metabolism and calculates toxicity of…
Allows to predict xenobiotic’s metabolism and calculates toxicity of metabolites based on the structural formula of chemicals products. The Metatox method uses dictionaries of biotransformation and…
Serves as a primary screening tool for dermatology and cosmetic research.…
Serves as a primary screening tool for dermatology and cosmetic research. SkinSense enables prediction of skin sensitization risk of molecules of interest. It provides mechanistic details such as…
Provides data from a variety of sources. Vitic Nexus is a chemical database and…
Provides data from a variety of sources. Vitic Nexus is a chemical database and information management system. It offers researchers and scientists rapid access to searchable toxicological…
Provides data across multiple assay types for chemicals across a broad…
Provides data across multiple assay types for chemicals across a broad structural diversity. EDKB contains more than 3200 records for over 1800 chemical compounds. It is composed of data from rat,…
Helps for the prediction of complex toxicological endpoints, like…
Helps for the prediction of complex toxicological endpoints, like carcinogenicity, long-term, and reproductive toxicity. lazar is a generic prediction algorithm for any biological endpoint with…
A web server for the prediction of rodent oral toxicity. The prediction method…
A web server for the prediction of rodent oral toxicity. The prediction method is based on the analysis of the similarity of compounds with known median lethal doses (LD50) and incorporates the…
A computational method to determine the vital elements of target RNA structure…
A computational method to determine the vital elements of target RNA structure from mutagenesis and available high-resolution data.
Provides an easy-to-use graphical interface for quantitative structure-property…
Provides an easy-to-use graphical interface for quantitative structure-property relationship (QSPR) modelling. The BioPPSy program has 2 main functionalities, (i) the creation of a QSPR/QSAR model…
Consists of chemical information and four types of well-developed assays…
Consists of chemical information and four types of well-developed assays associated with the four events of the adverse outcome pathway (AOP) for skin sensitization reported by Organization for…
Classifies compounds as Carcinogens and Non-Carcinogens using only their…
Classifies compounds as Carcinogens and Non-Carcinogens using only their two-dimensional structures. CarcinoPred-EL is a free carcinogenicity prediction online server. This web server has integrated…
Serves to assess chemically-induced skin sensitization. Pred-Skin is based on…
Serves to assess chemically-induced skin sensitization. Pred-Skin is based on statistically significant and externally predictive quantitative structure-activity relationship (QSAR) models of skin…
Allows to rationalize a prediction at the molecular level by analyzing the…
Allows to rationalize a prediction at the molecular level by analyzing the binding mode of the tested compound towards all 16 target proteins in real-time 3D/4D. The VirtualToxLab is an in silico…
Liver Disease Research Branch, Division of Digestive Diseases and Nutrition,…
Liver Disease Research Branch, Division of Digestive Diseases and Nutrition, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD, USA;…
A resource for the comparison of fragments found in metabolites, drugs or toxic…
A resource for the comparison of fragments found in metabolites, drugs or toxic compounds. Starting from 13,000 metabolites, 16,000 drugs and 2200 toxic compounds we generated 35,000 different…
A collection of toxic compounds from literature and web sources. The current…
A collection of toxic compounds from literature and web sources. The current version of this database compiles about 60,000 compounds and their structures. These molecules are classified according to…
Gives accurate toxicity predictions quickly. Derek Nexus is a knowledge-based…
Gives accurate toxicity predictions quickly. Derek Nexus is a knowledge-based expert systems that predicts the toxicity and metabolism of a chemical, respectively. It offers an effective mechanism…
Provides a public forum for publishing downloadable, structure-searchable,…
Provides a public forum for publishing downloadable, structure-searchable, standardized chemical structure files associated with chemical inventories or toxicity data sets of environmental relevance.…
Allows to learn about household products, about potential health effects, and…
Allows to learn about household products, about potential health effects, and about safety and handling. Household Products Database sorts information by different topics: inside home, home…
Is a result of collaboration between human health and animal health…
Is a result of collaboration between human health and animal health professionals to explore the linkages between animal disease events and human environmental health risks. The Canary Database is a…
Employs robust and cross-validated Quantitative Structure Toxicity Relationship…
Employs robust and cross-validated Quantitative Structure Toxicity Relationship (QSTR) models for assessing various measures of toxicity and utilizing the patented Optimal Predictive Space validation…
Builds and validates a predictive toxicity model based on an input toxicology…
Builds and validates a predictive toxicity model based on an input toxicology dataset. ToxCreate is an OpenTox Framework application. It is aimed at researchers working in the life sciences and…
Constitutes an open-source framework to perform the following steps: (1)…
Constitutes an open-source framework to perform the following steps: (1) compound standardisation, (2) molecular and protein descriptor calculation, (3) descriptor pre-processing and model training,…
An integrated framework for creating multiple regression models. RRegrs offers…
An integrated framework for creating multiple regression models. RRegrs offers the option of ten simple and complex regression methods combined with repeated 10-fold and leave-one-out…
Estimates aquatic toxicity. ECOSAR is a computerized version of the ecotoxicity…
Estimates aquatic toxicity. ECOSAR is a computerized version of the ecotoxicity analysis procedures as practiced by the Office of Pollution Prevention and Toxics (OPPT) when data are lacking for risk…
Evaluates the potential carcinogenicity of chemicals. OncoLogic is a…
Evaluates the potential carcinogenicity of chemicals. OncoLogic is a structure–activity relationship (SAR) analysis programs which analyzes the chemical structure of a compound of unknown toxicity…
An open-source python package for calculating the commonly used structural and…
An open-source python package for calculating the commonly used structural and physicochemical features. ChemoPy computes 16 drug feature groups composed of 19 descriptors that include 1135…
Uses a Support Vector Machine classifier to predict, with high accuracy,…
Uses a Support Vector Machine classifier to predict, with high accuracy, whether a compound is likely to be a substrate of the P-gp drug efflux pump. Moreover, The BioZyne P-gp server outputs the…
Provides references covering the biochemical, pharmacological, physiological,…
Provides references covering the biochemical, pharmacological, physiological, and toxicological effects of drugs and other chemicals. TOXLINE contains assortment of citations from specialized…
Contains data in support of human health risk assessment, including hazard…
Contains data in support of human health risk assessment, including hazard identification and dose-response assessments. IRIS refers descriptive and quantitative information related to human cancer…
Provides information in areas such as chemical substance identification,…
Provides information in areas such as chemical substance identification, chemical and physical properties, safety and handling, toxicology, pharmacology, environmental fate and transformation,…
Provides genetic toxicology (mutagenicity) test data from expert peer review of…
Provides genetic toxicology (mutagenicity) test data from expert peer review of open scientific literature for more than 3,000 chemicals from the United States Environmental Protection Agency (EPA).…
Provides more than 400,000 journal references covering teratology and other…
Provides more than 400,000 journal references covering teratology and other aspects of developmental and reproductive toxicology. DART has references from the early 1900s to the present.
Contains over 9,000 chemical records with carcinogenicity, mutagenicity, tumor…
Contains over 9,000 chemical records with carcinogenicity, mutagenicity, tumor promotion, and tumor inhibition test results. CCRIS’s data are derived from studies cited in primary journals, current…
A Web-based platform for collecting and storing toxicological structural alerts…
A Web-based platform for collecting and storing toxicological structural alerts from literature and for virtual screening of chemical libraries to flag potentially toxic chemicals and compounds that…
A web-based platform that aims to automate and simplify the typical steps…
A web-based platform that aims to automate and simplify the typical steps required for QSAR modeling. The platform consists of two major subsystems: the database of experimental measurements and the…
A powerful and user-friendly software tool designed for the ranking of…
A powerful and user-friendly software tool designed for the ranking of chemicals according to their environmental and toxicological concern based on the most recent ranking theories.
A web-based inventory of (Q)SAR models to help industry and government…
A web-based inventory of (Q)SAR models to help industry and government authorities to identify suitable (Q)SARs for chemicals undergoing regulatory review.
A full-featured and flexible user-friendly open source application, which is…
A full-featured and flexible user-friendly open source application, which is able to estimate toxic hazard by applying a decision tree approach.
Uses a subset of P2 Assessment Framework computer-based tools to help identify…
Uses a subset of P2 Assessment Framework computer-based tools to help identify chemicals that potentially may persist, bioaccumulate, and be toxic to aquatic life, i.e., PBT chemicals.
Aims to develop structure-activity relationship models of liver carcinogens.…
Aims to develop structure-activity relationship models of liver carcinogens. NTRlcdb contains around 1000 chemicals that was classified in different categories on studies of male and female mice and…
Predicts cytotoxic effect of chemical compounds in non-transformed and cancer…
Predicts cytotoxic effect of chemical compounds in non-transformed and cancer cell lines. CLC-Pred is based on Prediction of Activity Spectra for Substances (PASS). It uses structural formula to make…
Offers a source of environmental performance information about firms. TRI…
Offers a source of environmental performance information about firms. TRI requires all manufacturing facilities operating under SIC codes 20-39, with 10 or more employees, to submit a report of their…
Allows users to create dynamic maps that show where Toxics Release Inventory…
Allows users to create dynamic maps that show where Toxics Release Inventory (TRI) chemicals are released. TOXMAP provides direct links to information about the chemicals in TOXNET. It provides…
Contains information on drugs and other chemicals to which breastfeeding…
Contains information on drugs and other chemicals to which breastfeeding mothers may be exposed. LactMed provides links to information on the creation of the database and its peer review process, a…
Contains 620 chemical records with information on toxic risk levels and risk…
Contains 620 chemical records with information on toxic risk levels and risk values, carcinogen classifications, and dose-related information. ITER presents a comparison of the international risk…
Contains information on the epidemiology of occupational or job task related…
Contains information on the epidemiology of occupational or job task related diseases. Haz-Map provides links to information about industrial hygiene related to occupational exposure to a specific…
Uses colors, graphics, sounds and animations to add interest to learning about…
Uses colors, graphics, sounds and animations to add interest to learning about connections between chemicals, the environment, and the public's health. Tox Town is designed to give information…
Enables the generation of new research hypotheses and elucidates the…
Enables the generation of new research hypotheses and elucidates the therapeutic and safety profile of small molecules. Symmetry helps to de-risk and prioritize projects and assays and speed up drug…
Supports both Statistical Alert based models and Expert Rule based predictions.…
Supports both Statistical Alert based models and Expert Rule based predictions. CASE Ultra is an easy to use and capable quantitative structure-activity relationship (QSAR) software. It can…
Considers the bioavailability of the compounds by a simple but powerful model.…
Considers the bioavailability of the compounds by a simple but powerful model. HazardExpert is an ideal tool for quick prediction of compound's toxicity in the drug discovery process or during…
A molecular descriptor calculator. BlueDesc converts an MDL SD file into ARFF…
A molecular descriptor calculator. BlueDesc converts an MDL SD file into ARFF and LIBSVM format for machine learning and data mining purposes using CDK and JOELib2. A key step in classical…
Estimates environmental releases and worker exposures resulting from chemical…
Estimates environmental releases and worker exposures resulting from chemical manufacture, processing, and/or use in industrial and commercial workplaces.
Estimates chemical releases and dose rates to humans from these releases.
Estimates chemical releases and dose rates to humans from these releases.
Facilitates analog analysis and data identification in support of chemical…
Facilitates analog analysis and data identification in support of chemical assessment and read across approaches.
Assists in the review and prioritization of large inventories of structurally…
Assists in the review and prioritization of large inventories of structurally diverse chemicals and to help facilitate read across to fill data gaps for untested substances.
Assists scientists in the area of product safety, hazard and risk assessment…
Assists scientists in the area of product safety, hazard and risk assessment and toxicology to interactively evaluate the chemical reactivity, persistence, biodegradation and fate of chemical…
A Windows-based suite of physical/chemical property and environmental fate…
A Windows-based suite of physical/chemical property and environmental fate estimation programs developed by the EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC).
A software application intended to be used by governments, chemical industry…
A software application intended to be used by governments, chemical industry and other stakeholders in filling gaps in (eco)toxicity data needed for assessing the hazards of chemicals.
A user-friendly open-source application designed for the storage and input of…
A user-friendly open-source application designed for the storage and input of information on metabolism and degradation reactions in the database employed by the Chemical Reactivity and Fate Tool…
Facilitates chemical similarity calculations. Toxmatch is an open-source…
Facilitates chemical similarity calculations. Toxmatch is an open-source software application that encodes several chemical similarity indices to facilitate the grouping of chemicals into categories…
Predicts and reports on toxicities for endpoints for an input chemical…
Predicts and reports on toxicities for endpoints for an input chemical structure.
A repository of estimates from over 70 (Q)SAR models for 166,072 chemicals.
A repository of estimates from over 70 (Q)SAR models for 166,072 chemicals.
A program for filtering large compound libraries prior to in silico screening…
A program for filtering large compound libraries prior to in silico screening experiments or related modeling studies. FAF-Drugs3 can perform computational prediction of some ADME-Tox properties…
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