SeonghwanSeo / RxnFlowLinks
Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)
☆20Updated 2 months ago
Alternatives and similar repositories for RxnFlow
Users that are interested in RxnFlow are comparing it to the libraries listed below
Sorting:
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆18Updated 4 months ago
- ☆45Updated 4 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆42Updated this week
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆66Updated last month
- Fragment-based Molecular Expansion☆20Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆61Updated 11 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last month
- ☆41Updated last year
- ☆32Updated 2 years ago
- ☆55Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 2 months ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆12Updated last year
- ☆56Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆45Updated 3 weeks ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- ☆22Updated 9 months ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 5 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated 3 weeks ago
- ☆45Updated 3 weeks ago
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆24Updated last month
- ☆27Updated last year
- ☆24Updated 11 months ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆12Updated 4 months ago
- Benchmarking deep learning models generating molecules in 3D☆16Updated last month
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆64Updated 5 months ago
- ☆56Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆18Updated last year