t7morgen / misato-dataset
☆201Updated 7 months ago
Alternatives and similar repositories for misato-dataset:
Users that are interested in misato-dataset are comparing it to the libraries listed below
- Protein Ligand INteraction Dataset and Evaluation Resource☆217Updated last week
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆236Updated 11 months ago
- Plausibility checks for generated molecule poses.☆274Updated last week
- Protein-ligand structure prediction☆213Updated 8 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods (ICML 2024 AI4Science)☆143Updated 3 weeks ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆288Updated 11 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆167Updated 4 months ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆113Updated 5 months ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆203Updated last year
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆176Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆402Updated this week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆178Updated this week
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆145Updated 6 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- Let LLM run your MDs.☆190Updated last week
- Official repository for the Deep Docking protocol☆118Updated last year
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆269Updated 2 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆167Updated 3 weeks ago
- Interface for AutoDock, molecule parameterization☆245Updated this week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆172Updated 8 months ago
- PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.☆111Updated last month
- Diffusion-based all-atom protein generative model.☆189Updated last month
- List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…☆169Updated this 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…☆174Updated 3 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆112Updated 3 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆187Updated 2 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆294Updated last year
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆239Updated last year
- Protein hallucination and inpainting with RoseTTAFold☆256Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆139Updated 4 months ago