microsoft / AI2BMD
AI-powered ab initio biomolecular dynamics simulation
☆365Updated 2 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for AI2BMD
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆267Updated 7 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆250Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆365Updated this week
- Public RFDiffusionAA repo☆319Updated 4 months ago
- Awesome papers related to generative molecular modeling and design.☆299Updated 4 months ago
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆371Updated last month
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆482Updated last year
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆232Updated last year
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆229Updated 2 weeks ago
- A Euclidean diffusion model for structure-based drug design.☆341Updated last month
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆199Updated 6 months ago
- Uni-Dock: a GPU-accelerated molecular docking program☆189Updated 3 months ago
- Open source code for TankBind. Galixir Tenchnologies☆150Updated last year
- ☆233Updated 5 months ago
- ☆179Updated 2 months ago
- GEOM: Energy-annotated molecular conformations☆203Updated 2 years ago
- Official Repository for the Uni-Mol Series Methods☆719Updated this week
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆194Updated 10 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆464Updated 3 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆267Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆372Updated 3 weeks ago
- ✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)☆281Updated last year
- Protein-ligand structure prediction☆205Updated 3 months ago
- Protein hallucination and inpainting with RoseTTAFold☆245Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆219Updated 10 months ago
- Plausibility checks for generated molecule poses.☆224Updated 3 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆302Updated 7 months ago
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆224Updated 2 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆183Updated last year
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆299Updated 2 months ago