maabuu / posebusters
Plausibility checks for generated molecule poses.
☆222Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for posebusters
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆193Updated 5 months ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆161Updated this week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆147Updated this week
- ☆175Updated 2 months ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆92Updated this week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆180Updated this week
- Protein-ligand structure prediction☆202Updated 3 months ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆194Updated 10 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆156Updated this week
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆264Updated 11 months ago
- Scoring of shape and ESP similarity with RDKit☆206Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆148Updated 2 months ago
- ☆227Updated 4 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆130Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆167Updated 7 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆149Updated 3 months ago
- CReM: chemically reasonable mutations framework☆208Updated 6 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆96Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆369Updated 2 weeks ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆266Updated 6 months ago
- Some useful RDKit functions☆136Updated this week
- Diffusion-based all-atom protein generative model.☆163Updated 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆212Updated 6 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆158Updated 3 years ago
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆219Updated 2 months ago
- active learning for accelerated high-throughput virtual screening☆163Updated 4 months ago
- ChEMBL database structure pipelines☆193Updated 2 months ago
- Official repository for the Deep Docking protocol☆103Updated 11 months ago
- Interfacing RDKit and AutoDock☆201Updated 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…☆158Updated 2 years ago