BioChemAI / DeepBlockLinks
This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via Reactive Building Blocks"
☆19Updated last year
Alternatives and similar repositories for DeepBlock
Users that are interested in DeepBlock are comparing it to the libraries listed below
Sorting:
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆29Updated 8 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆45Updated 6 months ago
- ☆41Updated 8 months ago
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆26Updated 7 months ago
- ☆61Updated 2 years ago
- ☆28Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated 2 months ago
- ☆26Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- ☆19Updated 6 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆34Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆24Updated 2 months ago
- ☆12Updated last year
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆25Updated 2 weeks ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 9 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- ☆31Updated 3 months ago
- my own studied materials and scripts☆58Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆13Updated 10 months ago
- ☆52Updated 7 months ago
- Conformational sampling for highly flexible proteins☆12Updated 10 months ago
- ☆16Updated last year
- ☆16Updated last year
- ☆18Updated last year
- ☆55Updated last month
- Interface-aware molecular generative framework for protein-protein interaction modulators☆18Updated 11 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last week