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Structure-informed machine learning for drug discovery: a task-centric perspective.
(academic.oup.com)
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Briefings in Bioinformatics 2026-01-07 | #drug discovery #structure prediction #docking #generative_models #molecular modeling | |
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Integrating multi-structure covalent docking with machine-learning consensus scoring enhances potency ranking of human acetylcholinesterase inhibitors.
(academic.oup.com)
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Briefings in Bioinformatics 2026-01-07 | #modeling #machine learning #inhibitor #docking | |
| 0 | 💬 0 |
DTAP: a unified graph transformer framework for joint prediction of drug-target affinity and docking pose.
(academic.oup.com)
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Briefings in Bioinformatics 2026-01-07 | #modeling #binding #docking |