ChatterjeeAyan / AI-Bind
Interpretable AI pipeline improving binding predictions for novel protein targets and ligands
☆29Updated 11 months ago
Alternatives and similar repositories for AI-Bind:
Users that are interested in AI-Bind are comparing it to the libraries listed below
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- ☆32Updated 2 years ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆15Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆21Updated last week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆29Updated 3 weeks ago
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆31Updated 11 months ago
- ☆30Updated 3 weeks ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆45Updated 3 months ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆41Updated 5 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆32Updated last year
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆27Updated last year
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆37Updated 11 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated last year
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆65Updated 3 weeks ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆50Updated 3 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆60Updated 3 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 2 months ago
- A variational autoencoder that directly generates the 3D coordinates of immunoglobulin protein backbones.☆27Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆41Updated last year
- ☆38Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆112Updated 3 weeks ago
- Fragment-based Molecular Expansion☆20Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 6 months ago
- ☆39Updated last year
- ☆35Updated last year
- ☆85Updated last month
- ☆38Updated last year