ArticleJournal of computer-aided molecular design2022
Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation.
Article in Journal of computer-aided molecular design, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed.
- Deep learning of tautomer stability from crystallographic proton positions.Chemical science · 2026Article
- Unphysical Structure Collapse in Quantum Mechanics Calculations With Continuum Solvation.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Predicting pRSC advances · 2025Article
- Article
- Design and Synthesis of 3-(β-d-Glucopyranosyl)-4-amino/4-guanidino Pyrazole Derivatives and Analysis of Their Glycogen Phosphorylase Inhibitory Potential.Molecules (Basel, Switzerland) · 2023Article
- Favipiravir-Tautomeric and Complexation Properties in Solution.Pharmaceuticals (Basel, Switzerland) · 2022Article
Corrections and comments
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Authors and funding
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Accurate calculation of relative tautomer energies in different environments is a prerequisite to many parameters of relevance in drug discovery. This work provides a thorough benchmark of the semiempirical methods AM1, PM3 and GFN2-xTB, the force-field OPLS4, Hartree-Fock and HF-3c, the density functionals PBEh-3c, B97-3c, r2SCAN-3c, PBE, PBE0, TPSS, r2SCAN, ω-B97X-V, M06-2X, B3LYP, B2PLYP, and second-order perturbation theory MP2 versus the gold-standard coupled-cluster DLPNO-CCSD(T) using the def2-QZVPP basis set. The outperforming method identified is M06-2X, whereas r2SCAN-3c is the best-perfoming one in the set of cost-optimized methods. Application of the two methods on a challenging subset from the SAMPL2 challenge provides evidence that deviations from experiment are caused by deficiencies of current continuum solvation methods.
Indexed as
Identifiers
36319876What OpenQuestion holds
Registered trials
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