luost26 / prexsynLinks
⛰️ PrexSyn: Efficient and Programmable Exploration of Synthesizable Chemical Space
☆34Updated last week
Alternatives and similar repositories for prexsyn
Users that are interested in prexsyn are comparing it to the libraries listed below
Sorting:
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Updated 10 months ago
- ☆18Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Code Space of SynLlama☆43Updated last month
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Updated 2 months ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆49Updated 3 months ago
- ☆41Updated 10 months ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆31Updated 3 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆20Updated 11 months ago
- ☆62Updated 7 months ago
- Diffusion-based molecule conformer generation☆45Updated last year
- ☆26Updated 3 years ago
- ☆31Updated 5 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆88Updated last week
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆21Updated last year
- MBP: Multi-task Bioassay Pre-training for Protein-Ligand Binding Affinity Prediction☆21Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆27Updated 9 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆67Updated 3 months ago
- ☆54Updated 9 months ago
- Generates and scores synthetically tractable elaborations from fragment screens☆21Updated this week
- ☆61Updated 6 months ago
- ☆73Updated last year
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆15Updated last year
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆24Updated 8 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆59Updated 3 weeks ago
- The public versio☆82Updated 2 years ago
- ☆20Updated 8 months ago