coleygroup / shepherd-score
Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
☆21Updated 2 months ago
Alternatives and similar repositories for shepherd-score:
Users that are interested in shepherd-score are comparing it to the libraries listed below
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆62Updated 3 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- ☆23Updated 10 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- ☆26Updated 5 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 2 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆38Updated last year
- ☆31Updated 3 weeks ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆31Updated last month
- ☆21Updated last month
- Collection of scripts / notebooks to reliably select datasets☆28Updated 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
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆41Updated 2 months ago
- A Light-Weight And Interpretable Molecular Docking Model☆20Updated 6 months ago
- Contributed and additional nodes for maize☆14Updated 3 weeks ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆19Updated 2 years ago
- ☆32Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 6 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆24Updated last week
- ☆45Updated 4 years ago
- ☆22Updated 8 months ago
- ☆33Updated last year
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 3 months ago
- ☆18Updated 3 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago