Quantitative Structure Activity Relationships (QSARs) are mathematical models that are used to predict measures of toxicity from physical characteristics of the structure of chemicals (known as molecular descriptors).
Web app
ChemDes ChemDes

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…

Web app
ToxCreate ToxCreate

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…

Web app
PBT Profiler PBT Profiler

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.

Web app
Free ADME-Tox… Free ADME-Tox Filtering Tool

FAF-Drugs3 Free ADME-Tox Filtering Tool

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…

Desktop app
BIOchemical Property… BIOchemical Property Prediction System

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…

Desktop app
Chemoinformatics in… Chemoinformatics in python

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…

Desktop app
BlueDesc BlueDesc

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…

Desktop app
chemically aware… chemically aware model builder

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,…

Desktop app
RRegrs RRegrs

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…

Distributed… Distributed Structure-Searchable Toxicity

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.…

FragmentStore FragmentStore

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…

Web app
ProTox ProTox

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…

SuperToxic SuperToxic

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…

Web app
Biozyne P-gp Predictor Biozyne P-gp Predictor

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…

Online Chemical… Online Chemical Modeling Environment

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…

ToxAlerts ToxAlerts

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…

Desktop app
Web app
RNA 3D structure QSAR RNA 3D structure QSAR

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.

Desktop app
ChemSTEER ChemSTEER

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.

Desktop app
E-FAST E-FAST

E-FAST

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

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

Desktop app
Analog Identification… Analog Identification Methodology

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.

Desktop app
Chemical Assessment… Chemical Assessment Clustering Engine

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.

Desktop app
Chemical Reactivity… Chemical Reactivity and Fate Tool

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…

Desktop app
Ecological Structure… Ecological Structure Activity Relationships
Desktop app
Estimation Programs… Estimation Programs Interface Suite

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).

Desktop app
Web app
OECD QSAR Toolbox OECD QSAR Toolbox

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.

Desktop app
OncoLogic OncoLogic

OncoLogic

A desktop computer program that evaluates the likelihood that a chemical may…

A desktop computer program that evaluates the likelihood that a chemical may cause cancer.

Desktop app
Decision Analysis by… Decision Analysis by Ranking Techniques

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… JRC QSAR Model Database

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.

Desktop app
Metabolic Information… Metabolic Information Input System

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…

Desktop app
Stat4tox Stat4tox

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.

Desktop app
Toxmatch Toxmatch

Toxmatch

A software tool to facilitate chemical similarity calculations.

A software tool to facilitate chemical similarity calculations.

Desktop app
ToxPredict ToxPredict

ToxPredict

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

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

Desktop app
Web app
Toxtree Toxtree

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.

Danish (Q)SAR Database Danish (Q)SAR Database

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.

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