PRECLAV 0601

PRECLAV 0601 Screenshot PRECLAV (PRoperty Evaluation by CLAss Variables) is a useful software for QSPR/QSAR calculations, available from Tarko Laszlo, Center of Organic Chemistry (CCO) - Bucharest, Romanian Academy.

Developer:   Center of Organic Chemistry -
      software by Center of Organic Chemistry - →
Price:  500.00  buy →
License:   Demo
File size:   0K
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OS:   Windows Vista (?)
Rating:   0 /5 (0 votes)

PRECLAV (PRoperty Evaluation by CLAss Variables) is a useful software for QSPR/QSAR calculations, available from Tarko Laszlo, Center of Organic Chemistry (CCO) - Bucharest, Romanian Academy.

PRECLAV features
  • accepts as input MOPAC93 output files
  • analyzes molecules with maximum 99 atoms (H, C, N, O, S, P, F, Cl, Br, I, B, Si or As)
  • analyzes molecules with maximum 60 heavy atoms (C, N, O, S, P, F, Cl, Br, I, B, Si or As)
  • analyzes maximum 500 molecules (learning set + testing set)
  • calculates over 1100 (global, local and grid / field) descriptors
  • calculates the aromaticity of chemical bonds by the TPA algorithm
  • computes the optimum value for probe atom distances
  • selects descriptors using r2 and Class functions
  • computes weighting factors by the Ordinary Least Squares Method
  • QSPR /QSAR selection is made by r2 function and r2CV , rKCV cross-validation functions
  • minimum number of predictors in final QSPR /QSAR: 2
  • maximum number of predictors in final QSPR /QSAR: 10
  • adaptable to work with user databases

    Limitations
  • may analyse only 50 molecule databases
  • none time limitations

    tags qspr qsar  final qspr  with maximum  molecules with  analyzes molecules  

    PRECLAV 0601 screenshot


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    Authors software

    PRECLAV 0601 PRECLAV 0601
    Center of Organic Chemistry -

    PRECLAV (PRoperty Evaluation by CLAss Variables) is a useful software for QSPR/QSAR calculations, available from Tarko Laszlo, Center of Organic Chemistry (CCO) - Bucharest, Romanian Academy.

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