MoKa comes in two editions: Solo and Suite MoKa is available for Windows® and Linux® operating systems. * command line, pKa predictions only, no tautomers generation Package content
kibitzer speed up thanks to parallelization. stabler predictions thanks to structure canonization. further refined 39 of 55 internal pKa models with new experimental data. all internal models (pKa, logP, logS 0) are now trainable with in-house data. brand new intrinsic solubility (logS 0) predictions. improved lipophilicity (logP/logD) with new algorithm and experimental data. self-trainable: incorporate additional experimental data to improve accuracy. versatile: predicts pKa, logP, logD, logS 0, and other properties. automatic: output top N most abundant species at a designated pH. fast: more than one million predictions per hour*. accurate: prediction error of 0.4 log units (0.7 for novel structures). Provides accurate and fast calculations using an algorithm based onĭescriptors derived from GRID molecular interaction fields. Values trained using a very diverse set of more than 25000 pKa values, it MoKa implements a novel approach for in-silico computation of pKa The tautomerization and protonation state of the structures, includingĭocking, binding affinity estimation, QSAR and ADME modelling, and Accurate pKa prediction and automatic structure modification is criticalįor many computational chemistry methods which are strongly dependent on
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