t7morgen / misato-datasetLinks
☆202Updated 9 months ago
Alternatives and similar repositories for misato-dataset
Users that are interested in misato-dataset are comparing it to the libraries listed below
Sorting:
- Protein Ligand INteraction Dataset and Evaluation Resource☆229Updated 2 weeks ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆291Updated last year
- Plausibility checks for generated molecule poses.☆289Updated 3 weeks ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆252Updated last year
- Protein-ligand structure prediction☆217Updated 10 months ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆125Updated 7 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆188Updated last month
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆172Updated 2 months ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆207Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆202Updated last week
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 4 months ago
- Diffusion-based all-atom protein generative model.☆199Updated 4 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆158Updated 3 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆185Updated 10 months ago
- List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…☆218Updated this week
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆178Updated 8 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆421Updated 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…☆179Updated 3 years ago
- Official repository for the Deep Docking protocol☆120Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆188Updated 5 months ago
- GNN trained to predict changes in thermodynamic stability for protein point mutants☆174Updated 4 months ago
- PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.☆134Updated 3 months ago
- De Novo Drug Design with RNNs and Transformers☆141Updated 6 months ago
- Diffusion model based protein-ligand flexible docking method☆106Updated 7 months ago
- ☆126Updated this week
- Let LLM run your MDs.☆212Updated 2 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆126Updated 2 weeks ago
- ☆130Updated 8 months ago
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆158Updated 3 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago