prokia / deepHops
source code for deppHop
☆36Updated 2 years ago
Alternatives and similar repositories for deepHops:
Users that are interested in deepHops are comparing it to the libraries listed below
- ☆19Updated 2 years ago
- ☆55Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆28Updated 2 years ago
- ☆33Updated last month
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆15Updated last year
- ☆16Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆17Updated last year
- ☆32Updated 2 years ago
- ☆38Updated last year
- ☆56Updated 2 years ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆32Updated last year
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆31Updated last month
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆62Updated this week
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- Python package to facilitate the use of popular docking software☆16Updated last year
- ☆21Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆51Updated last month
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆24Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Updated last year
- ☆39Updated last year
- ☆58Updated last year
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 10 months ago