t7morgen / misato-dataset
☆199Updated 6 months ago
Alternatives and similar repositories for misato-dataset:
Users that are interested in misato-dataset are comparing it to the libraries listed below
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆228Updated 10 months ago
- Protein-ligand structure prediction☆212Updated 7 months ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆211Updated last month
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆282Updated 11 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods (ICML 2024 AI4Science)☆136Updated 2 weeks ago
- List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…☆157Updated last week
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆167Updated 3 months ago
- Plausibility checks for generated molecule poses.☆265Updated last week
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆106Updated 4 months ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆173Updated last week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆171Updated last week
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆179Updated last month
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆168Updated 7 months ago
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆261Updated 2 months ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆202Updated last year
- ☆121Updated last year
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆132Updated 5 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆396Updated last week
- Diffusion-based all-atom protein generative model.☆183Updated last month
- Interface for AutoDock, molecule parameterization☆230Updated this week
- Python3 translation of AutoDockTools☆114Updated 9 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆294Updated last week
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆288Updated last year
- Official repository for the Deep Docking protocol☆117Updated last year
- Diffusion model based protein-ligand flexible docking method☆101Updated 4 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆163Updated last week
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆172Updated 3 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆103Updated this week
- Protein hallucination and inpainting with RoseTTAFold☆253Updated last year