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...The latest version includes the following toxicity prediction modules:
-Cramer rules (oral toxicity)
-Toxicity mode of action via Verhaar scheme
-Skin irritation and Eye irritation prediction
-Benigni / Bossa rulebase for mutagenicity and carcinogenicity prediction
-START biodegradation and persistence prediction
-Skin sensitisation reactivity domain
-Kroes TTC Decision tree
-SMARTCyp - Cytochrome P450-Mediated Drug Metabolism and metabolites prediction
-Structure Alerts for the in vivo micronucleus assay in rodents (ISSMIC)
-Structural Alerts for Functional Group Identification (ISSFUNC)
-Structural alerts associated with covalent protein binding and DNA binding.
- Ames mutagenicity
Toxtree provides a plugin framework to incorporate different approaches to the estimation. Platform independent (written in Java), with the use of The Chemistry Development Kit.
J-ICE stands for Jmol interface for crystallographic and electronic properties. Is an extension of the powerful, platform independent molecular visualizer Jmol, towards crystallographic and electronic properties. More info will be given soon.
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...Two tools are available from Microsoft for simulation. A web application Visual SPiM, and a destkop application SPiM Player. Both simulation tools require to be run on a Windows platform.
Fortunately Microsoft has also released a command line version for Linux and Mac OS based on OCAML however this version will only output a CSV file for the simulation results.
SPiM2Eclipse provides a bridge for those running SPiM from the command-line by allowing simulations to be completed by a single click, displaying an embedded plot of the results.
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MOLGENIS can be used to generate databases for life science experiments (micrroarray, mass spectrometry, genomics) having a web user interface, csv exchange format, and programmatic interfaces (web services, rest, and r-project). See NatRevGen 8.
ProteinShader is a molecular visualization tool that can produce illustrative renderings of proteins that approximate what an artist might create using pen and ink. This free platform-independent program is written in Java and OpenGL Shading Language.
openSputnik is a robust distributed platform for massive scale precalculation of genetic and genomic data using contemporary bioinformatics methods. Annotated DNA, RNA and protein sequences are stored as binary objects in a variery of relational database