SeonghwanSeo / BBAR
Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
☆30Updated last week
Alternatives and similar repositories for BBAR:
Users that are interested in BBAR are comparing it to the libraries listed below
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆41Updated 9 months ago
- Machine learning accelerated docking screens☆47Updated 2 months ago
- ☆71Updated 2 years ago
- ☆13Updated 2 years ago
- ☆33Updated this week
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- ☆28Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆56Updated 2 months ago
- Ligand bioactivity prediction☆55Updated 8 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆49Updated 2 weeks ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- Sample-efficient Generative Molecular Design using Memory Manipulation☆33Updated 4 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆40Updated last month
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆11Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated 3 weeks ago
- ☆56Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆30Updated last week
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆32Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- AI-powered Virtual Screening☆82Updated last year
- ☆32Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- ☆17Updated last year
- Open-source tool for synthons-based library design.☆74Updated 2 months ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Updated last year