davidbuterez / mf-pcbaLinks
Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper
☆27Updated last month
Alternatives and similar repositories for mf-pcba
Users that are interested in mf-pcba are comparing it to the libraries listed below
Sorting:
- ☆35Updated last year
- ☆56Updated last year
- ☆20Updated 2 years ago
- ☆16Updated 2 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆18Updated 8 months ago
- ☆27Updated last year
- ☆16Updated 3 years ago
- ☆24Updated 10 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆28Updated 2 years ago
- ☆26Updated 2 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆72Updated this week
- Benchmarking compound activity prediction for real-world drug discovery applications☆13Updated last year
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- ☆23Updated last year
- ☆32Updated 2 years ago
- ☆33Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Integrated physics-based and ligand-based modeling.☆62Updated 3 years ago
- ☆25Updated 2 years ago
- ☆25Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆26Updated 3 months ago
- ☆48Updated 2 months ago
- ☆40Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago