Tag: drug discovery

2 entries

InternS1-Mini Context-Conditioned Molecule Transfer Model

Quantum/Chemistry
A context-conditioned molecule transfer model based on InternS1-Mini, designed for drug-induced liver injury (DILI) related molecular transformation tasks in chemical reaction prediction and drug discovery.
See LICENSE file molecule transferdrug discoverychemical reaction prediction

GPCR Ligand Bioactivity Prediction with Physics-Informed Dual-State Query Learning

Quantum/Chemistry
A physics-informed dual-state query learning framework for GPCR ligand bioactivity prediction, addressing the neglect of dynamic conformational equilibria in existing deep learning approaches to improve functional efficacy discrimination.
See LICENSE file GPCR ligandbioactivity predictionphysics-informed learning

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