abdulsalam-bande / KDeepLinks
Implementation of the Kdeep Paper
☆21Updated 4 years ago
Alternatives and similar repositories for KDeep
Users that are interested in KDeep are comparing it to the libraries listed below
Sorting:
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- ☆32Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- ☆27Updated last year
- ☆17Updated 3 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Updated last year
- ☆24Updated 2 years ago
- ☆39Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆84Updated last month
- ☆61Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- ☆56Updated last year
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆34Updated 10 months ago
- ☆26Updated 3 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Updated 3 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆49Updated 3 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated 2 years ago
- Implementation of MolSearch paper☆23Updated 2 years ago
- ☆17Updated 3 years ago
- ☆26Updated last year
- ☆22Updated 4 years ago
- ☆28Updated 3 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- ☆29Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆38Updated 7 months ago
- ☆22Updated 2 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 last year