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.
Here are some key features of "PRECLAV":
· 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
What's New in This Release:
· accepts as input MOPAC93 output files
· new molecular descriptors
· work very easy with user database
Related Comments
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