PDF Download
For list of QSAR for general purposes visit the Rainbow Workshop website:
http://www.rainbow-project.eu/insilico4.html
 |
 |
 |
| Leadscope (commercial) |
Data Management and Decision Support | http://www.leadscope.com |
| ACD/Chemfolder (commercial) |
Database Management Software for Chemical Structures, Chemical Properties and Experimental Data | http://www.acdlabs.com/ |
| PowerMV (freeware) |
Applicationthat can used to import, view, edit, print and export SDF files. This application also offers statistical analysis, dynamicmolecular viewing, descriptor generation, and similarity searchanalysis | http://www.niss.org/PowerMV/ |
| Toxtree, European Chemicals Bureau (ECB) (freeware) |
Applicationthat places chemicals into categories and predicts various kindsof toxic effect by applying decision tree approaches, such as the Cramer classification scheme, the Verhaar scheme for aquatic modes of action, rulebases for skin and eye irritation and corrosion, and rule base module for mutagenicity and carcinogenicity prediction. | http://ecb.jrc.it/qsar/ qsar-tools/index.php?c=TOXtrEE |
| Oncologic (freeware) |
Program that evaluates cancer-causing potential by applying structure activity relationship (SAR) analysis and mimicking the decision logic of human experts. | http://www.epa.gov/oppt/ newchems/tools/oncologic.htm |
| OECD QSAR Application Toolbox (freeware) |
Software tool that allows the user to: (a) make (Q)SAR estimations for single chemicals; (b) receive summary information on the validation results of the model according to the OECD validation principles; (c) receive a list of analogues, together with their (Q)SAR estimates; (d) receive estimates for metabolite activation / detoxification information. | http://www.oecd.org/env/ existingchemicals/qsar |
| Toxmatch ECB (freeware) |
Open-source software application that encodes several chemical similarity indices to facilitate the grouping of chemicals into categories and read-across. | http://ecb.jrc.it/qsar/ qsar-tools/index.php?c=TOXMATCH |
| DART ECB (freeware) |
(Decision Analysis by Ranking Techniques) is a software tool designed for the ranking of chemicals according to their environmental and toxicological concern based on the most recent ranking theories. | http://ecb.jrc.it/qsar/ qsar-tools/index.php?c=DART |
| HazardExpert (commercial) |
Rule-based expert system for toxicity estimation. Predicts the toxicity of organic compounds based on toxic fragments. | http://www.compudrug.com |
| DEREK for Windows (commercial) |
Expert knowledge base system for toxicity prediction. | http://www.lhasalimited.org/ |
| TOPKAT (commercial) |
An expert system of statistically derived models for toxicity prediction. | http://www.accelrys.com |
| MultiCASE (commercial) |
Toxicity prediction via identification of molecular substructures relevant for the observed biological activity. | http://www.multicase.com/ |
| TIMES (Tissue Metabolism Simulator) (commercial) |
Toxicity prediction of chemicals resulting from their metabolic activation. Skin sensitization and mutagenicity models. | http://www.oasis-lmc.org |
| MetabolExpert(commercial) | Program for prediction of the metabolic fate of a compound in humans, animals or in plants. | http://www.compudrug.com |
| Bioloom (commercial) |
Calculations of hydrophobic and molecular refractivity parameters. | http://www.biobyte.com/bb/ prod/bioloom.html |
| Episuite US EPA (freeware) |
Physical / chemical properties and environmental fate estimation models. | http://www.epa.gov/oppt/ exposure/pubs/episuite.htm |
| PharmaAlgorithms (Commercial) |
Software tools for molecular discovery in pharmaceutics and biotechnology. | http://pharma-algorithms.com/ |
| Pass (Commercial) |
Prediction of Activity Spectra for Substances. | http://195.178.207.233/PASS/ |
