Computational Drug Discovery Methods
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Latest in Computational Drug Discovery Methods
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Plasma protein quantitative trait loci (pQTL)-supported target-indication pairs are 4.4 times more likely to progress from Phase I to launch than other genetic evidence in drug development.
- Open access
RigidSSL pretraining enhances protein designability by up to 43% and improves conformational ensemble modeling in G protein-coupled receptors.
- Open access
Optimized power exponents for distance-based variables improve protein-ligand binding affinity prediction, with neural network models reaching R values between 0.800 and 0.900.
- Open access
HDOCK-Multimer (HDM) significantly outperforms existing methods in predicting large protein complex structures across multiple benchmarks.
- Open access
AI/ML workflow predicts small-molecule activity against drug-susceptible and drug-resistant Mycobacterium tuberculosis with high accuracy, achieving AUROC scores above 0.83.
- Open access
Large language models (LLMs) up to 70 billion parameters consistently fail to learn coordinate information in coordinate-category datasets, despite excelling at category patterns.
- Open access
- 13 cites
Deep-learning co-folding methods accurately predicted over 50% of Mac1 ligand poses within 2 Å RMSD for 489 SARS-CoV-2 complexes, despite limited structural rearrangement recapitulation.
- Open access
Active and geometric deep learning combined in a closed-loop workflow accurately predicts reaction outcomes and regioselectivity in drug discovery, achieving perfect pinpointing on challenging substrates.
- Open access
- 1 cites
Integrating protein structural context enables 96.5% accurate prediction of resistance-conferring mutations in M. tuberculosis proteins.
- Open access
Mendelian randomization and multiomics analyses identified 19 druggable targets for Alzheimer's disease, including protective variants in EPHX2, in individuals of European and African ancestry.
- Open access
A two-step machine-learning method enables transferable prediction of small-molecule retention times across chromatographic conditions without target-system training data.
- Open access
Shenqi Fuzheng Injection may target Caspase-3 and Caspase-8 to reduce apoptosis in cancer-associated muscle wasting, with key components showing strong binding affinity.
- Open access
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Topics moving, week to 23 Oct 2026
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