ArticleJournal of computer-aided molecular design2018
High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge.
Article in Journal of computer-aided molecular design, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed, 72 citations in OpenAlex.
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- QupKake: Integrating Machine Learning and Quantum Chemistry for Micro-pJournal of chemical theory and computation · 2024Article
- N-oxidation Regioselectivity and Risk Prediction Using DFT-ALIE Calculations.Pharmaceutical research · 2023Article
- Architector for high-throughput cross-periodic table 3D complex building.Nature communications · 2023Article
- Benchmarking quantum chemical methods for accurate gas-phase structure predictions of carbonyl compounds: the case of ethyl butyrate.Physical chemistry chemical physics : PCCP · 2023Article
- Evaluation of log P, pKJournal of computer-aided molecular design · 2021Article
- SAMPL7 blind challenge: quantum-mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules.Journal of computer-aided molecular design · 2021Article
- COSMO-RS predictions of logP in the SAMPL7 blind challenge.Journal of computer-aided molecular design · 2021Article
- ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules.Journal of computer-aided molecular design · 2021Article
- Overview of the SAMPL6 pKJournal of computer-aided molecular design · 2021Article
- A deep learning approach for the blind logP prediction in SAMPL6 challenge.Journal of computer-aided molecular design · 2020Article
- Standard state free energies, not pKJournal of computer-aided molecular design · 2020Article
- COSMO-RS based predictions for the SAMPL6 logP challenge.Journal of computer-aided molecular design · 2020Article
- pKJournal of molecular modeling · 2019Article
- Correlation between molecular acidity (pKJournal of molecular modeling · 2019Article
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Authors and funding
5 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Recent advances in the development of low-cost quantum chemical methods have made the prediction of conformational preferences and physicochemical properties of medium-sized drug-like molecules routinely feasible, with significant potential to advance drug discovery. In the context of the SAMPL6 challenge, macroscopic pKa values were blindly predicted for a set of 24 of such molecules. In this paper we present two similar quantum chemical based approaches based on the high accuracy calculation of standard reaction free energies and the subsequent determination of those pKa values via a linear free energy relationship. Both approaches use extensive conformational sampling and apply hybrid and double-hybrid density functional theory with continuum solvation to calculate free energies. The blindly calculated macroscopic pKa values were in excellent agreement with the experiment.
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