abdulsalam-bande / KDeep
Implementation of the Kdeep Paper
☆20Updated 4 years ago
Alternatives and similar repositories for KDeep:
Users that are interested in KDeep are comparing it to the libraries listed below
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆41Updated 9 months ago
- ☆32Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- ☆56Updated last year
- ☆38Updated last year
- ☆20Updated 3 years ago
- ☆24Updated 2 years ago
- ☆23Updated 8 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated last year
- ☆13Updated 2 years ago
- ☆22Updated last year
- ☆38Updated last year
- ☆26Updated 11 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated last year
- ☆50Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆15Updated last year
- ☆15Updated 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.☆17Updated 2 months ago
- ☆37Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- ☆23Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆19Updated 3 months ago
- ☆45Updated 4 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆32Updated 2 years ago
- ☆57Updated last year
- ☆28Updated 2 years ago
- ☆56Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆56Updated 2 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year