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ATOMICA: Learning Universal Representations of Intermolecular Interactions
PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence data
Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning
Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models
Lbster: Language models for Biological Sequence Transformation and Evolutionary Representation
🧬 Augmenting zero-shot mutant prediction by retrieval-based logits fusion. (ISMB/ECCB 2025)
Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]
Large-scale Annotation of Biochemically Relevant Pockets and Tunnels in Cognate Enzyme-Ligand Complexes
A knowledge-based method for determining small molecule binding "hotspots".
velocirraptor23 / Covid-19
Forked from CCPBioSim/Covid-19Space for sharing input files, structures and simulation setups.