t7morgen / misato-datasetLinks
☆216Updated last year
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☆245Updated 3 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆167Updated last month
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆263Updated last year
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆206Updated 11 months ago
- Protein-ligand structure prediction☆226Updated last month
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆217Updated last year
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆173Updated 4 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆306Updated last year
- List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…☆244Updated last week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆196Updated last week
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆133Updated 10 months ago
- 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…☆180Updated 3 years ago
- Python3 translation of AutoDockTools☆127Updated last year
- Plausibility checks for generated molecule poses.☆318Updated 2 weeks ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆196Updated 5 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆194Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆188Updated 7 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆208Updated last month
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆144Updated this week
- Official repository for the Deep Docking protocol☆121Updated last year
- ☆123Updated last year
- ☆131Updated 2 months ago
- De Novo Drug Design with RNNs and Transformers☆151Updated 9 months ago
- Inference code for RFdiffusion2☆263Updated this week
- Let LLM run your MDs.☆224Updated 5 months ago
- PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.☆157Updated 6 months ago
- ☆139Updated last month
- An awesome & curated list of docking papers☆114Updated 6 months ago
- Diffusion model based protein-ligand flexible docking method☆111Updated 10 months ago
- A single model for all your molecular design tasks☆146Updated last week