OdinZhang / SDEGenLinks
☆24Updated 2 years ago
Alternatives and similar repositories for SDEGen
Users that are interested in SDEGen are comparing it to the libraries listed below
Sorting:
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- ☆60Updated 3 years ago
- ☆17Updated 3 years ago
- ☆31Updated 3 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆32Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated this week
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- ☆56Updated last year
- ☆24Updated 3 months ago
- ☆17Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆39Updated 2 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Mol-Opt: a toolbox for molecular design☆23Updated last year
- ☆37Updated 7 months ago
- Implementation of the Kdeep Paper☆21Updated 4 years ago
- ☆15Updated 4 years ago
- ☆26Updated 3 years ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆20Updated 11 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- ☆39Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆64Updated last month
- ☆25Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 8 months ago
- ☆27Updated last year