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pKa prediction software tools | Drug discovery

The biopharmaceutical profile of a compound depends directly on the dissociation constants of its acidic and basic groups, commonly expressed as the negative decadic logarithm pKa of the acid dissociation constant (Ka).Source text:(Rupp et al.,…
pHSol
Web

pHSol

Predicts pH-dependent aqueous solubility of druglike molecules. pHSol is based…

Predicts pH-dependent aqueous solubility of druglike molecules. pHSol is based on artificial neural networks trained on a druglike PHYSPROP subset of 4548 compounds. It uses significantly fewer…

MoKa
Desktop

MoKa

Provides accurate and fast calculations for in-silico computation of pKa…

Provides accurate and fast calculations for in-silico computation of pKa values. MoKa implements this approach using an algorithm based on descriptors derived from GRID molecular interaction fields.…

SPARC
Web

SPARC

Uses computational algorithms based on fundamental chemical structure theory to…

Uses computational algorithms based on fundamental chemical structure theory to estimate a wide variety of reactivity parameters strictly from molecular structure. This SPARC capability crosses…

Epik
Desktop

Epik

Predicts pK(a) values for drug-like molecules. Epik can use this capability in…

Predicts pK(a) values for drug-like molecules. Epik can use this capability in combination with technology for tautomerization to adjust the protonation state of small drug-like molecules to…

Jaguar
Desktop

Jaguar

Specializes in fast electronic structure predictions for molecular systems of…

Specializes in fast electronic structure predictions for molecular systems of medium and large size. Jaguar is an ab initio quantum chemical program that focuses on computational methods with…

Seurat
Desktop

Seurat

Streamlines data access and analysis from a broad mixture of in-house and in…

Streamlines data access and analysis from a broad mixture of in-house and in licensed databases, reports, literature, and computational results by providing a wide array of tools for medicinal…

pKalc
Desktop

pKalc

Calculates the accurate acidic and basic pKa values (negative logarithms of…

Calculates the accurate acidic and basic pKa values (negative logarithms of acid-base ionization constants) for organic compounds, in most cases, within an error of 0.25 pKa units. pKalc calculation…

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