coleygroup / shepherd-scoreLinks
Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
☆26Updated last month
Alternatives and similar repositories for shepherd-score
Users that are interested in shepherd-score are comparing it to the libraries listed below
Sorting:
- ☆48Updated 2 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆72Updated this week
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆23Updated last year
- ☆54Updated 4 months ago
- Open-source online virtual screening tools for large databases☆27Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆40Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Weighted Ensemble Data Analysis and Plotting☆24Updated 3 weeks ago
- ☆19Updated 6 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 9 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- Interface-aware molecular generative framework for protein-protein interaction modulators☆15Updated 6 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 5 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated 4 months ago
- ☆24Updated 10 months ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- ☆43Updated 2 weeks ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆35Updated last year
- ☆32Updated 2 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago
- Fully automated docking pipeline (can be run in distributed environments)☆45Updated last month
- Contributed and additional nodes for maize☆15Updated 3 months ago