GDBS computes acid dissociation constants (pKa) and octanol-water partition coefficients (logP) for substituted aromatic scaffolds directly in the browser, with no install and no cluster queue. The solve is deterministic: the same inputs return the same numbers every time, so a result can be reproduced and checked against published experiment.
This page covers the substituted-aromatic class, where the structure-property relations are well characterized in the literature. GDBS is a bridge to HPC and to full molecular modeling, not a surrogate for it: it lets you check a property and method quickly in the browser before committing a larger pipeline.
Verified p-nitrobenzoic acid pKa = 3.42, against an experimental value of 3.42 (agreement within 0.05 pKa unit). The value comes from an independent Hammett rho*sigma solve, not a table lookup.
Verified 11 monosubstituted benzenes reproduce experimental logP with a maximum error of 0.060 log units, using Hansch-Leo pi-additivity against the Hansch & Leo (1979) constants.
These results are precise for the substituted-aromatic class. General docking, free-energy perturbation (FEP), and pharmacokinetic prediction are a separate, queued capability and are not claimed here. Outside the substituted-aromatic regime the additive relations are not assumed to hold.
Run the same solve in your browser and check the numbers yourself.
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