ChatterjeeAyan / AI-Bind
Interpretable AI pipeline improving binding predictions for novel protein targets and ligands
☆28Updated 9 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.☆51Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆89Updated this week
- ☆31Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆47Updated last month
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆27Updated 3 weeks ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆24Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- ☆34Updated 10 months ago
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆29Updated 9 months ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆38Updated 3 months ago
- A variational autoencoder that directly generates the 3D coordinates of immunoglobulin protein backbones.☆27Updated 2 years ago
- PepFun 2.0: improved protocols for the analysis of natural and modified peptides☆22Updated last year
- ☆26Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆39Updated last year
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆32Updated last year
- ☆38Updated 4 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆37Updated 9 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆75Updated 6 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆30Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆18Updated 2 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆64Updated 2 weeks ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆63Updated 3 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 2 months ago
- ☆86Updated last year
- Controlling the usage of hydrophobic residues on AfDesign for binder peptide design with AlphaFold hallucination protocol☆31Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆45Updated 3 months ago
- ☆77Updated last year
- ☆54Updated last year