shuyana / DiffusionProteinLigandLinks
☆78Updated last year
Alternatives and similar repositories for DiffusionProteinLigand
Users that are interested in DiffusionProteinLigand are comparing it to the libraries listed below
Sorting:
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆49Updated 8 months ago
- ☆54Updated 2 months ago
- Pose checks for 3D Structure-based Drug Design methods☆91Updated 11 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆116Updated last month
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆85Updated last year
- ☆42Updated last year
- A benchmark for 3D biomolecular structure prediction models☆66Updated 4 months ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆89Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- ☆32Updated 2 years ago
- Integrated physics-based and ligand-based modeling.☆64Updated 3 years ago
- Pytorch implementation for ICML 2024 paper Proteus: Exploring Protein Structure Generation for Enhanced Designability and Efficiency.☆81Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 10 months ago
- A variational autoencoder that directly generates the 3D coordinates of immunoglobulin protein backbones.☆30Updated 3 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆76Updated 2 months ago
- pythonic interface to virtual screening software☆90Updated last month
- ☆70Updated last year
- ☆93Updated 11 months ago
- Sidechain conditioning and modeling for full-atom protein sequence design☆120Updated 3 months ago
- FrameDiPT: an SE(3) diffusion model for protein structure inpainting☆56Updated last year
- Diffusion model based protein-ligand flexible docking method☆114Updated 11 months ago
- Convert coarse-grained protein structure to all-atom model☆43Updated 3 months ago
- Ligand Binding Site detection using Deep Learning☆109Updated 5 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆33Updated last week
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆50Updated 3 months ago
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆98Updated last year
- ☆28Updated 2 years ago