Basic & Translational Science · Medicine & Health
Pharmacology & Drug Discovery
The newest papers in Pharmacology & Drug Discovery that ReadSearch has read, newest first. Each links to its own page, with its authors, date, where it was published and the original.
7 papers, from 31 August 2026 to 8 October 2026: 7 OpenAlex records.
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Newest papers
Predictable Accuracy of Martini 3 Absolute Protein-Ligand Binding Free Energies across 15 Targets
Alchemical free-energy calculations predict protein-ligand binding affinities with close-to-experimental accuracy, but their cost restricts them to small sets of ligands.Phenomenon-first problem formulation with language models in metal-organic frameworks
Here we introduce a phenomenon-first framework for materials discovery in which an LLM receives separate descriptions of guest physics, host capabilities and operating context and proposes an…Human Language Shapes the Emerging Physical Reasoning in Large Language Models
Whether large language models (LLMs) acquire adequate representations of physical reality by predicting the next token remains unresolved.An Agentic Retrobiosynthesis Framework with Learned Frontier Selection
Large language models are increasingly used as agents for multistep retrosynthesis, raising the question of how much their search policy contributes independently of the underlying reaction model.CoMPASS: Collaborative Molecular Property Prediction via Adaptive Small-Large Model Synergy
Accurate molecular property prediction requires both statistical reliability and chemical reasoning.ToxLens: A Reproducible Graph-Learning Framework for Leakage-Aware, Uncertainty-Calibrated Molecular Toxicity Prediction
Molecular toxicity prediction is increasingly used to prioritise compounds before experimental testing, but conventional benchmark performance can overstate practical utility when structurally…Benchmarking Peptide-Protein Affinity Prediction Across Peptide and Target Shifts
Peptide-protein affinity models are often evaluated with a single data split, obscuring whether they interpolate among measurements for observed targets or generalize across peptide or target shifts.
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