Accurate calculation of the absolute free energy of binding for drug molecules
Why is this work in the frame?
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
No Canadian affiliation. An affiliation-only frame — the usual design — would never have seen this work. It is one of the works that make the case for inverting the frame.
Machine scores (provisional)
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
- Teacher spread
- 0.244 · how far apart the two teachers sit on this one work
- Validation status
score_only:v0-immature-baseline· verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it
Abstract
) can be achieved in pseudo prospective approach. Bromodomains are epigenetic mark readers that recognize acetylation motifs and regulate gene transcription, and are currently being investigated as therapeutic targets for cancer and inflammation. The unprecedented accuracy offers the exciting prospect that the binding free energy of drug-like compounds can be predicted for pharmacologically relevant targets.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
The record
- Venue
- Chemical Science
- Topic
- Protein Structure and Dynamics
- Field
- Biochemistry, Genetics and Molecular Biology
- Canadian institutions
- —
- Funders
- Imperial College LondonMinistero dello Sviluppo EconomicoUniversity of SouthamptonOntario Ministry of Economic Development and InnovationEngineering and Physical Sciences Research CouncilGenome CanadaWellcome TrustWellcomeUniversity of California, IrvineGlaxoSmithKlineEli Lilly and Company
- Keywords
- MoleculeAbsolute (philosophy)Energy (signal processing)Computational chemistryDrugChemistryMathematicsMedicineStatisticsPharmacologyOrganic chemistryEpistemologyPhilosophy
- Has abstract in OpenAlex
- yes