ArticleACS omega2023
SophosQM: Accurate Binding Affinity Prediction in Compound Optimization.
Article in ACS omega, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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The trial behind it
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Who cites it
7 citing papers in PubMed.
- Structure-Guided Optimization of Novel Inhibitors ofJournal of medicinal chemistry · 2026Article
- Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction.bioRxiv : the preprint server for biology · 2025Article
- Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima Algorithm.Journal of chemical theory and computation · 2025Article
- Combining the Fragment Molecular Orbital and GRID Approaches for the Prediction of Ligand-Metalloenzyme Binding Affinity: The Case Study of hCA II Inhibitors.Molecules (Basel, Switzerland) · 2024Article
- A new paradigm for applying deep learning to protein-ligand interaction prediction.Briefings in bioinformatics · 2024Article
- A computational insight on the aromatic amino acids conjugation with [Cp*Rh(HJournal of molecular modeling · 2023Article
- Improving the accuracy of the FMO binding affinity prediction of ligand-receptor complexes containing metals.Journal of computer-aided molecular design · 2023Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
The optimization of compounds' binding affinity for a biological target is a crucial aspect of the drug development process. Being able to accurately predict binding energies in advance of synthesizing compounds would have a massive impact on the speed of the drug discovery process. The ideal binding affinity prediction method should combine accuracy, reliability, and speed. In this paper, we present SophosQM, a quantum mechanics (QM)-based approach, which can accurately predict the binding affinities of compounds to proteins. The binding affinity predictive models generated by SophosQM are based on the fragment molecular orbital (FMO) method to estimate the enthalpic component of the binding free energy, and a macroscopic descriptor, clog
Identifiers
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Registered trials
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