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<t>Marvin</t> Sketch simulations of the distribution of non-protonated (form A, blue) and a protonated (form B, orange) species in terms of pH is represented for CLOZ (left) and CPZ (right) (Chemaxon). Experimental pKa values are 7,5 and 9,3 for CLOZ and CPZ, respectively. ,
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Marvin Sketch simulations of the distribution of non-protonated (form A, blue) and a protonated (form B, orange) species in terms of pH is represented for CLOZ (left) and CPZ (right) (Chemaxon). Experimental pKa values are 7,5 and 9,3 for CLOZ and CPZ, respectively. ,

Journal: bioRxiv

Article Title: Membrane partition and structural reorganization induced by anti-psychotics with distinct clinical profiles

doi: 10.1101/2025.02.10.637357

Figure Lengend Snippet: Marvin Sketch simulations of the distribution of non-protonated (form A, blue) and a protonated (form B, orange) species in terms of pH is represented for CLOZ (left) and CPZ (right) (Chemaxon). Experimental pKa values are 7,5 and 9,3 for CLOZ and CPZ, respectively. ,

Article Snippet: Marvin Calculator Plugins were used for CPZ and CLOZ logP predictions and pKa microspecies distributions, Marvin 20.5.0, 2020, ChemAxon ( http://www.che-maxon.com ).

Techniques:

List of predictive software selected for the benchmark

Journal: Journal of Cheminformatics

Article Title: Comprehensive benchmarking of computational tools for predicting toxicokinetic and physicochemical properties of chemicals

doi: 10.1186/s13321-024-00931-z

Figure Lengend Snippet: List of predictive software selected for the benchmark

Article Snippet: ChemAxon Calculator plugin v24.1.0 , https://chemaxon.com/calculators-and-predictors , pKa , Web (single prediction)/software program (batch) , Free (only some functionalities) , N , N.

Techniques: Software