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Advanced logP Calculator: Improved Fragments Set & Training Options

Calculate logP using unique fragments; 120 fragments available. Latest version has enhanced features, including more fragment sets and external user training set calculation. Three+1 fragment sets, weighted combination, pH=pI calculation supported. Test results based on references.

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Advanced logP Calculator: Improved Fragments Set & Training Options

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  1. logP calculation logP of a molecule is calculated as the sum of the unique value of the appropiate fragments. Pool of the fragments is predefined inside the logP calculator program. f1 f3 f2 f4 f5 f6 f8 f10 f7 f9 f11 f12 f14 f13 A unique name and a calculated value is assigned to each fragments. We implemented 120 fragments altogether. logP=sum of fi values (i=1…14)

  2. The value of fi depends on the training set. The latest version of the logP calculator was extended with two more fragments set. The prevoious versions of the logP calculator has only one logP fragment set Training set based on the ref.2. Training set based on the ref.1. Training set based on the Physprop database

  3. fi Teaching of the logP calculator is possible with the latest version of the logP calculator. It means that the value of fragments can be calculated from an external user’s training set. User’s training set User defined fragment set Multiple regression analysis ….

  4. This is the option panel of the logP calculator in the Marvin’s GUI. Three+1 frgament sets can be used. Weigthed combination of the 3(4) logP methods

  5. logP of zwitterion like molecules calculated at pH=pI Zwitterionic molecule is quasi-neutral at its isoelectric point. logP of a “neutral” zwitterionic molecule = logD at pI. The logP=-2.83 because the logD=-2.83 at pH=5.98

  6. Test result of the logP calculation References: • Viswanadhan, V. N.; Ghose, A. K.; Revankar, G. R.; Robins, R. K., J. Chem. Inf. Comput. Sci., 1989, 29, 163-172; • 2.Klopman, G.; Li, Ju-Yun.; Wang, S.; Dimayuga, M.: J.Chem.Inf.Comput.Sci., 1994, 34, 752;

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