ChloeKong / RG-MPNNLinks
☆18Updated 3 years ago
Alternatives and similar repositories for RG-MPNN
Users that are interested in RG-MPNN are comparing it to the libraries listed below
Sorting:
- Code for memory-assisted reinforcement learning☆23Updated 4 years ago
- ☆21Updated 2 years ago
- ☆12Updated 4 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Updated 3 years ago
- ☆25Updated 5 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- ☆39Updated 4 years ago
- ☆25Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆22Updated 9 months ago
- ☆26Updated 2 years ago
- ☆25Updated 3 years ago
- ☆55Updated last year
- ☆47Updated 5 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- ☆16Updated 3 years ago
- ☆17Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆19Updated 10 months ago
- ☆26Updated last year
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 6 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- ☆27Updated last year
- ☆27Updated 2 years ago
- Open source code for DyScore☆20Updated 2 years ago