binding-affinity-prediction

Here are 8 public repositories matching this topic...

MarkusFerdinandDablander / QSAR-activity-cliff-experiments

Exploring QSAR Models for Activity-Cliff Prediction

machine-learning deep-learning k-nearest-neighbours morgan-fingerprints supervised-machine-learning random-forests circular-fingerprints graph-neural-networks molecular-representation multilayer-perceptrons qsar-models extended-connectivity-fingerprints molecular-property-prediction graph-isomorphism-networks activity-cliffs activity-cliff-prediction physicochemical-descriptors binding-affinity-prediction

Updated May 17, 2024
Jupyter Notebook

Ayushmania2002 / boltzyml

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Preprocessing file generator (v1) and hosted Boltz-2 API builder/submitter (v2.0): binary, ternary, or N-body protein-ligand-DNA-RNA binding prediction.

python cli web-app protein-ligand-docking molecular-modeling protein-structure-prediction cloudflare-workers boltz binding-affinity-prediction boltz-2 template-repair

Updated Jun 20, 2026
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radh55sh / BAPULM

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Binding affinity prediction for drug discovery

drug-discovery protein-ligand-binding-affinity state-of-the-art-models binding-affinity-prediction

Updated Aug 28, 2025
Python

XieResearchGroup / eMOSAIC

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Source code for "Multimodal out-of-distribution individual uncertainty quantification enhances binding affinity prediction for polypharmacology" (Nature Machine Intelligence)

machine-learning deep-learning drug-discovery uncertainty-quantification multimodal-learning trustworthy-machine-learning out-of-distribution-generalization polypharmacology protein-language-models binding-affinity-prediction