CORAL software: Why to use?


The CORAL is freeware to build up quantitative structure-property activity relationships (QSPR /QSAR). It gives the possibility to build up models for endpoints related to nanomaterials. The CORAL software has been developed at the Department of Environmental Health Science in Laboratory of Environmental Chemistry and Toxicology at The Mario Negri Institute for Pharmacological Research, Milan. The project has been supported by Maria Curie incoming fellowship. Dr. Emilio Benfenati and Dr. Andrey A. Toropov have been aimed to develop a software for the QSPR/QSAR analysis where the molecular structure should be represented by SMILES (simplified molecular input line entry system). …Read more

CORAL

The CORAL software has rare enough quality: this free software is generating special optimal descriptors and building up models, i.e. the involving of other programs is not necessary.

The List of Models

QSPR/QSAR: 

  • toxicity towards bee
  • mutagenicity (TA98 and TA100)
  • toxicity in rats (LD50)
  • toxicity towards Daphnia magna
  • anti-sarcoma activity
  • anti-malaria agents

Nano-QSPR/ Nano-QSAR:

  • membrane damage by means of Ti nanoparticles under various conditions which are represented by so-called quasi-SMILES
  • bioavailability and toxicity of nanoparticles(ZnO, CuO, Co3O4, and TiO2) to E. coli bacteria
  • model of cell viability
  • dispersibility of graphene in various solvents
  • mutagenicity of fullerene

Models built up with using new criterion for the predictive potential named as Index of Ideality of Correlation (IIC):

  • skin permeability
  • mutagenic activity in Salmonella typhimurium TA98+S9
  • toxicity towards Fathead minnow
  • models for glass transition temperatures of polymers
  • toxicity to algae

About The Program

  • Automatic distribution into training and validation sets
  • Detection of duplicates
  • New Super-attribute of SMILES
  • Design of mechanistic interpretation
  • Control for input files
  • The Index of Ideality of Correlation (IIC) and the Concordance Correlation Coefficient (CCC). These new criteria of predictive potential (IIC and CCC) are available in the autonomic program. Test these with any models (not only CORAL models) with using our program!