cisert / bcpaff
Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning
☆12Updated last year
Alternatives and similar repositories for bcpaff:
Users that are interested in bcpaff are comparing it to the libraries listed below
- ☆28Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆30Updated last month
- Machine learning accelerated docking screens☆48Updated 3 months ago
- ☆26Updated 11 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆41Updated 2 months ago
- Augmented Memory and Beam Enumeration implementation☆24Updated 10 months ago
- ☆34Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated 11 months ago
- ☆23Updated 10 months ago
- ☆12Updated 4 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆62Updated 3 months ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- Mordred port in cpp☆48Updated last month
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- ☆45Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- ☆22Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Hierarchical template correction for chemical reactions☆14Updated 8 months ago
- ☆19Updated 5 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- ☆71Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆30Updated 2 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆22Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 5 months ago
- ☆19Updated 2 years ago