CSUBioGroup / PGMG
The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
☆56Updated last year
Alternatives and similar repositories for PGMG:
Users that are interested in PGMG are comparing it to the libraries listed below
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 7 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year
- ☆28Updated 2 years ago
- 3D_Molecular_Generation☆84Updated 2 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆30Updated last year
- ☆48Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆39Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆64Updated 2 weeks ago
- ☆29Updated 10 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆18Updated 2 months ago
- ☆37Updated last year
- ☆32Updated last year
- ☆56Updated 11 months ago
- Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".☆40Updated 2 years ago
- ☆54Updated last year
- MGA☆42Updated 4 years ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- a multi-property optimization method.☆29Updated 2 months ago
- ☆56Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆51Updated last year
- ☆15Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆62Updated 10 months ago
- structure-based explanation methods☆22Updated 9 months ago
- Molecule Optimization via Fragment-based Generative Models☆41Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆35Updated this week
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆30Updated 3 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆60Updated 2 months ago
- ☆39Updated last year
- ☆37Updated last year