Brian-hongyan / 3D-MCTSLinks
3D-MCTS: A general structure-based molecule generation method with MCTS.
☆45Updated last year
Alternatives and similar repositories for 3D-MCTS
Users that are interested in 3D-MCTS are comparing it to the libraries listed below
Sorting:
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆64Updated 2 years ago
- ☆60Updated 2 years ago
- ☆56Updated last year
- ☆17Updated 3 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 7 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Updated 3 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Updated last year
- ☆19Updated 3 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆53Updated 3 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆85Updated last month
- ☆27Updated last year
- ☆42Updated 3 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Updated 10 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- 3D_Molecular_Generation☆105Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- ☆54Updated 8 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆39Updated 7 months ago
- ☆24Updated 2 years ago
- ☆29Updated 2 years ago
- ☆32Updated 2 years ago
- ☆26Updated last year
- ☆15Updated 3 years ago
- ☆31Updated 5 months ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆23Updated last year
- ☆41Updated 10 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 9 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago