bytedance / DecompOptLinks
☆15Updated last year
Alternatives and similar repositories for DecompOpt
Users that are interested in DecompOpt are comparing it to the libraries listed below
Sorting:
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 8 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆69Updated last year
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆25Updated last week
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 5 months ago
- ☆39Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- ☆17Updated 3 years ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆23Updated last year
- ☆61Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- ☆41Updated 8 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 9 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆54Updated last week
- ☆49Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- ☆39Updated last year
- ☆27Updated last year
- my own studied materials and scripts☆55Updated last month
- ☆39Updated last week
- ☆70Updated last year
- ☆16Updated 11 months ago
- 3D_Molecular_Generation☆100Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- Token-Mol 1.0:tokenized drug design with large language model☆57Updated this week
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆14Updated last year
- ☆55Updated last month
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆26Updated 7 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆45Updated 5 months ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆16Updated last year