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- Experimentally Validated Pharmacoinformatics Approach to Predict hERG . . .
Overall, our results demonstrate a difference of less than ±1 6 log unit between experimentally determined and predicted hERG inhibition potential (IC 50) of the selected hits This revealed predictive ability and robustness of our models and could help in correctly rank the potency order (lower μM to higher nM range) against hERG
- Comparison of logP and logD correction models trained with public and . . .
We propose an integrated machine learning QSAR modeling approach to predict log D by training the model with experimental data while using Clog P and p Ka predicted by commercial software as model descriptors
- LogP vs LogD - What is the Difference? - ACD Labs
Unlike calculated log P, which describes lipophilicity for neutral compounds only, the calculated distribution coefficient, log D, changes with pH as its calculations account for all forms of a compound at a specific pH, including ionized, partially ionized, and unionized species
- A fingerprint pair analysis of hERG inhibition data
Although we expect SlogP to make a difference in hERG inhibition, Figure 8 shows that its effect is not determinative It is likely confounded by ionization and as well as other factors We observe a number of transformations that reduce hERG inhibition even while increasing the SlogP
- LogP and logD calculations - ChemAxon DOCS
The trainable log P calculation (available from version 5 1 3) offers the user to define his own log P database and calculate log P values based on experimental data New fragment value extensions make a more precise calculation possible
- LogD | Cambridge MedChem Consulting
It is important in ligand recognition, not only to the target protein but also CYP450 interactions, HERG binding, and PXR mediated enzyme induction LogP is a component of Lipinski’s Rule of 5 a rule of thumb to predict solubility and permeability that has become a surrogate for drug-likeness
- Ensemble of structure and ligand-based classification models for hERG . . .
Drug-induced cardiotoxicity is often related to the off-target inhibition of the human ether-a-go-go-related gene (hERG) potassium channel, a voltage-gated potassium channel involved in the repolarization of the cardiac action potential (Garrido et al , 2020)
- Compilation and physicochemical classification analysis of a diverse . . .
slight inter-assay variability in hERG inhibition data The results suggest that even weakly basic groups (pK a\6) might substantially contribute to hERG inhibition potential, whereas the role of lipophilicity depends on the com-pound’s ionization state, and the influence of log P de-creases in the order of bases[ zwitterions[ neutrals[acids
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