Table 2.
List of software resources available for predicting mutagenicity
| Available resources | Description | Accessibility |
|---|---|---|
| Derek Nexus v 2.0 | Expert rule-based and statistic-based predictions for mutagenicity based on in vitro endpoints | www.lhasalimited.org |
| TEST v 4.0.1/Ames test | Toxicity Estimation Software Tool (TEST) evaluates the toxicity including mutagenicity using QSAR methods | www.epa.gov/chemical-research/toxicity-estimation-software-tool-test |
| TOPKAT (Accelrys discovery studio v 3.1) | TOPKAT predicts various ranges of toxicological endpoints, such as mutagenicity, developmental toxicity, rodent carcinogenicity, rat chronic lowest observed adverse effect level (LOAEL), etc. | www.omictools.com/toxicity-prediction-by-komputer-assisted-technology-tool |
| Toxtree v 2.5.0 | Toxtree estimates various toxic hazards by the structural rules | www.toxtree.sourceforge.net/index.html |
| VEGA Caesar v 2.1.10 | Statistically based models, i.e., CEASAR, which predicts five endpoints: developmental toxicity, skin sensitization, mutagenicity (Ames), carcinogenicity, and the bioconcentration factor | www.caesar-project.eu / |
| VEGA SARpy v 1.0.5-Beta | VEGA SARpy uses a rule-based approach to predict both mutagenicity and non-mutagenicity | www.vegahub.eu |
| Mutagenicity (Ames test) model (ISS) prediction | Predicts mutagenicity | www.vegahub.eu |
| Lazar | Using structural fragment analysis, Lazar predicts toxicological endpoints, such as mutagenicity, human liver toxicity, rodent and hamster carcinogenicity, etc. | www.lazar.in-silico.ch/predict |
| HazardExpert | HazardExpert predicts toxicity based on bioavailability parameters and toxic fragments covering mutagenicity, teratogenicity, carcinogenicity, membrane irritation, immunotoxicity, and neurotoxicity endpoints | https://www.compudrug.com/hazardexpertpro |
| MultiCASE/MC4PC | Based on hierarchical statistics, MC4PC analyzes and compares active (mutagenic) and inactive (non-mutagenic) molecules, and identifies biophores | www.multicase.com/case-ultra-models |
| Leadscope model applier (LSMA) | Pretrained models of Leadscope model applier (LSMA) predict genetic toxicity | www.leadscope.com/model_appliers/ |
| ChemSilico | ChemSilico gives online calculation of various biological and physiochemical parameters for mutagenicity prediction | https://www.labhoo.com/labhoosite.asp?SID=68327280 |
| SciQSAR (formerly MDL-QSAR) software | Using E-state descriptors and nonparametric discriminant, SciQSAR predicts Ames mutagenicity | www.pharmaceuticalonline.com/doc/sciqsar-2d-0001 |
| Sarah nexus | Uses a unique machine-learning approach to build a statistical model for Ames mutagenicity | www.lhasalimited.org |
| Sarah and Derek Nexus | This combination provides toxicological evaluation from an intuitive interface | www.lhasalimited.org |
| AMBIT | Generates a toxicity report based on various precalibrated toxicity models | www.ambit.sourceforge.net/ |
| OpenTox | Predicts mutagenicity, and provides a transparent reasoning behind each prediction | www.opentox.net/ |
| eTOX | Predicts mutagenicity and carcinogenicity of human relevance | www.etoxproject.eu/ |
| ToxBoxes | Based on machine learning, mutagenicity prediction is done using fragment-based Advanced Algorithm Builder (AAB) | www.acdlabs.com/ |
| MDL QSAR | On the basis of new properties, a new compound library is generated, which predicts toxicity endpoints | www.mdl-qsar1.software.informer.com/ |
| Scaffold Hunter | Open-source tool for scaffold analysis of chemicals | www.scaffoldhunter.sourceforge.net/ |
| Bioclipse | Predicts mutagenicity, having modules for structural alerts, similarity searches, and QSARs | www.bioclipse.net/decision-support |
| PreADMET | Calculates descriptors and neuronal network for toxicity prediction system | www.preadmet.bmdrc.kr |
Sourced and modified from Ref. [45]. Adapted with permission