coleygroup / despLinks
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)
☆25Updated 5 months ago
Alternatives and similar repositories for desp
Users that are interested in desp are comparing it to the libraries listed below
Sorting:
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆26Updated last month
- ☆20Updated 2 years ago
- ☆54Updated 4 months ago
- ☆36Updated last month
- Code Space of SynLlama☆19Updated last month
- ☆32Updated this week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Fully automated high-throughput MD pipeline☆62Updated last month
- ☆40Updated 3 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Ligand-Protein Interaction Mapping☆56Updated 2 months ago
- ☆28Updated this week
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆73Updated last week
- ☆92Updated 4 months ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆40Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated last month
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- ☆40Updated 3 months ago
- ☆24Updated 2 years ago
- ☆24Updated 11 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆36Updated 3 months ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 4 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- ☆48Updated 2 months ago
- Open-source online virtual screening tools for large databases☆28Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆45Updated last month