ArticleJournal of computer-aided molecular design2021
SAMPL7 physical property prediction from EC-RISM theory.
Article in Journal of computer-aided molecular design, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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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
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Who cites it
4 citing papers in PubMed.
- Predicting Chromatographic Retention Times from Quantum-Chemical Solvation Free Energies: A Pilot Study of Oxysterols.The journal of physical chemistry. A · 2026Article
- pKa prediction for small molecules: an overview of experimental, quantum, and machine learning-based approaches.Journal of computer-aided molecular design · 2025Review
- Implementation and Optimization of the Embedded Cluster Reference Interaction Site Model with Atomic Charges.The journal of physical chemistry. A · 2022Article
- Evaluation of log P, pKJournal of computer-aided molecular design · 2021Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Inspired by the successful application of the embedded cluster reference interaction site model (EC-RISM), a combination of quantum-mechanical calculations with three-dimensional RISM theory to predict Gibbs energies of species in solution within the SAMPL6.1 (acidity constants, pK
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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.