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Compound toxicity software tools | Drug metabolism

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:…
ChemDes
Web

ChemDes

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…

PASS
Desktop

PASS Prediction of Activity Spectra for Substances

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…

BitterDB
Dataset

BitterDB

Stores compounds that were cited in the literature as bitter. BitterDB provides…

Stores compounds that were cited in the literature as bitter. BitterDB provides information regarding molecular properties, references for the compound’s bitterness, different compound identifiers,…

Sarah Nexus
Desktop

Sarah Nexus

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…

GUSAR
Desktop

GUSAR General Unrestricted Structure-Activity Relationships

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.…

LTKB
Dataset

LTKB Liver Toxicity Knowledge Base

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…

Jaqpot Quattro
Web

Jaqpot Quattro

Contains functionalities that support and evaluate experimental work and…

Contains functionalities that support and evaluate experimental work and collaboration among modeling and computational research groups. JQ serves for modelling and analysis of engineered…

rfFC
Desktop

rfFC randomForest Feature Contribution

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…

Metatox
Web

Metatox

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…

SkinSense
Desktop

SkinSense

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…

Vitic Nexus
Desktop

Vitic Nexus

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…

eNanoMapper…
Dataset

eNanoMapper prototype database

Gathers information about nanomaterials. eNanoMapper prototype database is part…

Gathers information about nanomaterials. eNanoMapper prototype database is part of the computational infrastructure for toxicological data management of engineered nanomaterials. This platform offers…

EDKB
Dataset

EDKB Endocrine Disruptor Knowledge Base

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,…

lazar
Web

lazar lazy structure–activity relationships

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…

ProTox
Web

ProTox

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…

MC-3DQSAR
Desktop
Web

MC-3DQSAR RNA 3D structure QSAR

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.

BioPPSy
Desktop

BioPPSy BIOchemical Property Prediction System

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…

SkinSensDB
Dataset

SkinSensDB

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…

CarcinoPred-EL
Web

CarcinoPred-EL Carcinogenicity Prediction using Ensemble Learning methods

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…

Pred-Skin
Web
Mobile

Pred-Skin

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…

VirtualToxLab
Desktop

VirtualToxLab

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…

LiverTox
Dataset

LiverTox

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;…

JECDB
Dataset

JECDB Japan Existing Chemical Data Base

Gathers reports about toxicity test generated by Japan's existing…

Gathers reports about toxicity test generated by Japan's existing chemicals safety program. JECDB gives access, for each entry, to a nomenclature of the chemicals accompanied by abstracts and…

FragmentStore
Dataset

FragmentStore

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…

SuperToxic
Dataset

SuperToxic

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…

Derek Nexus
Desktop

Derek Nexus

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…

DSSTox
Dataset

DSSTox Distributed Structure-Searchable Toxicity

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.…

Household…
Dataset

Household Products Database

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…

Canary Database
Dataset

Canary Database

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…

TOPKAT
Desktop

TOPKAT TOxicity Prediction by Komputer Assisted Technology

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…

ToxCreate
Web

ToxCreate

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…

camb
Desktop

camb chemically aware model builder

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,…

RRegrs
Desktop

RRegrs

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…

ECOSAR
Desktop

ECOSAR Ecological Structure Activity Relationships

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…

OncoLogic
Desktop

OncoLogic

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…

ChemoPy
Desktop

ChemoPy Chemoinformatics in python

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…

Biozyne P-gp…
Web

Biozyne P-gp Predictor

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…

TOXLINE
Dataset

TOXLINE Toxicology Literature Online

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…

IRIS
Dataset

IRIS Integrated Risk Information System

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…

HSDB
Dataset

HSDB Hazardous Substances Data Bank

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,…

GENE-TOX
Dataset

GENE-TOX Genetic Toxicology Data Bank

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).…

DART
Dataset

DART Developmental and Reproductive Toxicology

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.

CCRIS
Dataset

CCRIS Chemical Carcinogenesis Research Information System

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…

ToxAlerts
Dataset

ToxAlerts

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…

TOXIpred
Web

TOXIpred

Predicts toxicity of molecules. TOXIpred integrates JME molecular editor that…

Predicts toxicity of molecules. TOXIpred integrates JME molecular editor that allows users to draw molecules of their choice. It allows to predict pIGC50 of a small chemical against Tetrahymena…

OCHEM
Dataset

OCHEM Online Chemical Modeling Environment

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…

DART
Desktop

DART Decision Analysis by Ranking Techniques

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.

JRC QSAR Model…
Dataset

JRC QSAR Model Database

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.

Toxtree
Desktop
Web

Toxtree

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.

PBT Profiler
Web

PBT Profiler

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.

ChemTHEATRE
Dataset
Forge
Desktop

Forge

Allows users to improve structure activity relationship (SAR) interpretation…

Allows users to improve structure activity relationship (SAR) interpretation and prediction using molecules electrostatic and shape properties. Forge is a suite composed of five components which…

NCTRlcdb
Dataset

NCTRlcdb National Center for Toxicological Research liver cancer database

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…

CLC-Pred
Web

CLC-Pred Cell Line Cytotoxicity Predictor

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…

TRI
Dataset

TRI Toxics Release Inventory

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…

TOXMAP
Dataset

TOXMAP

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…

LactMed
Dataset

LactMed

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…

ITER
Dataset

ITER International Toxicity Estimates for Risk

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…

Haz-Map
Dataset

Haz-Map

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…

Tox Town
Dataset

Tox Town

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…

Symmetry
Desktop

Symmetry

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…

CASE Ultra
Desktop

CASE Ultra

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…

HazardExpert
Desktop

HazardExpert

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…

BlueDesc
Desktop

BlueDesc

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…

ChemSTEER
Desktop

ChemSTEER

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.

E-FAST
Desktop

E-FAST

Estimates chemical releases and dose rates to humans from these releases.

Estimates chemical releases and dose rates to humans from these releases.

AIM
Desktop

AIM Analog Identification Methodology

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.

ChemACE
Desktop

ChemACE Chemical Assessment Clustering Engine

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.

CRAFT
Desktop

CRAFT Chemical Reactivity and Fate Tool

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…

EPI Suite
Desktop

EPI Suite Estimation Programs Interface Suite

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).

OECD QSAR…
Desktop
Web

OECD QSAR Toolbox

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.

METIS
Desktop

METIS Metabolic Information Input System

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…

Toxmatch
Desktop

Toxmatch

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…

ToxPredict
Desktop

ToxPredict

Predicts and reports on toxicities for endpoints for an input chemical…

Predicts and reports on toxicities for endpoints for an input chemical structure.

Danish (Q)SAR…
Dataset

Danish (Q)SAR Database

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.

FAF-Drugs
Web

FAF-Drugs Free ADMET Filtering

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…

Stat4tox
Desktop

Stat4tox

A software tool that provides novel statistical analysis techniques for…

A software tool that provides novel statistical analysis techniques for toxicological data, including dose-response data, via a user-friendly graphical user interface.

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