ArticleThe journal of physical chemistry. B2026
Development and Test of Highly Accurate End Point Free Energy Methods. 4. Expanding Solvents Capability and logBB Prediction.
Article in The journal of physical chemistry. B, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We reported an expanded Poisson-Boltzmann surface area (PBSA) solvation model for the high-throughput calculation of solvation free energies (SFEs) and partition coefficients (logP) across diverse organic solvents. Furthermore, a predictive model for blood-brain barrier (BBB) permeability (logBB) was developed. Using 1246 experimental SFE measurements from the Minnesota Solvation (MNSol) database, we parametrized the solvent accessible surface area (SASA) nonpolar term for 27 organic solvents, enabling PBSA calculations in a broad set of solvent environments. Across the MNSol data set, PBSA achieves an overall root-mean-square error (RMSE) of 1.10 kcal/mol, compared with 0.98 kcal/mol from quantum mechanical SMD calculations at the B3LYP/6-31G* level. To assess parameter transferability, we computed water-organic solvent logP values for 248 compounds spanning five solvent systems; PBSA yields an overall RMSE of 2.02 log units, slightly higher than the SMD result of 1.5 log units. Finally, we developed a quantitative model for BBB permeability (logBB) using multivariable linear regression based on PBSA-derived hydration free energies and selected organic-solvent SFEs. The model shows stable predictive performance on both the training (
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.