bytedance / DecompOpt
☆9Updated 4 months ago
Alternatives and similar repositories for DecompOpt:
Users that are interested in DecompOpt are comparing it to the libraries listed below
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆31Updated 4 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆37Updated this week
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆22Updated 3 months ago
- ☆49Updated last year
- ☆21Updated 4 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- ☆29Updated 10 months ago
- ☆32Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- ☆15Updated 2 years ago
- ☆39Updated last year
- ☆22Updated last year
- ☆54Updated last year
- Reaction-Conditioned Virtual Screening of Enzymes☆27Updated 3 months ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆15Updated 5 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- ☆29Updated 3 months ago
- my own studied materials and scripts☆44Updated 3 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 8 months ago
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆12Updated 11 months ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆38Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆51Updated last year
- ☆21Updated 8 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated last year
- ☆26Updated 10 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated last year