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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…

CORAL
Desktop

CORAL CORelations And Logic

Allows users to construct quantitative structure property/activity…

Allows users to construct quantitative structure property/activity relationships (QSPR/QSAR). CORAL is a standalone software for building models from SMILES files according to the Monte Carlo method.…

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…

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.…

DL-AOT
Web

DL-AOT Deep Learning architecture for Acute Oral Toxicity

Predicts and allows exploration of toxicity end points induced by small…

Predicts and allows exploration of toxicity end points induced by small molecules in complex systems. DL-AOT is based on a molecular graph encoding convolutional neural networks (MGE-CNN)…

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…

MouseTox
Web

MouseTox

Provides a predictive model based on cytotoxicity effects to NIH/3T3 cells for…

Provides a predictive model based on cytotoxicity effects to NIH/3T3 cells for multiple compounds. MouseTox is a web application that is useful for determining compounds’ risk assessment and for…

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…

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…

ROSC-Pred
Web

ROSC-Pred

Allows prediction of general rodent carcinogenicity. ROSC-Pred is based on the…

Allows prediction of general rodent carcinogenicity. ROSC-Pred is based on the PASS (Prediction of Activity Spectra for Substances) algorithm. It employs structural formula of organic compounds to…

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…

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…

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…

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…

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.

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.

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…

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…

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.

FAF-Drugs
Web

FAF-Drugs Free ADMET Filtering

Allows users to detect small molecules. FAF-Drugs is a web application which…

Allows users to detect small molecules. FAF-Drugs is a web application which allows users to filter large compound libraries or determine some ADME-Tox properties (Adsorption, Distribution,…

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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