meyresearch / SILVRLinks
☆38Updated last year
Alternatives and similar repositories for SILVR
Users that are interested in SILVR are comparing it to the libraries listed below
Sorting:
- ☆33Updated last month
- ☆45Updated 3 weeks ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 11 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆66Updated last month
- ☆32Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆53Updated 2 months ago
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆18Updated last week
- ☆41Updated this week
- ☆41Updated last year
- Diffusion-based molecule conformer generation☆41Updated last year
- ☆25Updated last week
- ☆25Updated 5 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- ☆23Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆64Updated 6 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆22Updated this week
- ☆24Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated 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 5 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last month
- ☆24Updated 11 months ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- ☆40Updated last year
- ☆56Updated 2 years ago
- ☆17Updated 2 years ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆32Updated last year
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆17Updated 7 months ago
- ☆27Updated last year
- ☆33Updated 6 months ago