agave233 / SIGN
Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD 2021)
☆36Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for SIGN
- ☆44Updated 3 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆61Updated 7 months ago
- ☆12Updated 3 years ago
- ☆24Updated 8 months ago
- ☆43Updated last year
- ☆10Updated last year
- a novel DTA predition method using graph neural network☆70Updated last year
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆29Updated last year
- K-BERT for molecular property prediction.☆27Updated 2 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆30Updated 2 years ago
- 3D_Molecular_Generation☆80Updated last year
- ☆43Updated 4 years ago
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆17Updated 2 years ago
- ☆35Updated last year
- a deep learning architecture for protein-ligand binding affinity prediction☆64Updated 10 months ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆31Updated 3 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆92Updated 2 months ago
- Molecule Optimization via Fragment-based Generative Models☆39Updated last year
- InterpretableDTIP☆19Updated 6 years ago
- ☆72Updated last year
- Papers about Structure-based Drug Design (SBDD)☆86Updated 2 weeks ago
- ☆42Updated last year
- This repository contains the code for the work on protein-ligand interaction with GNNs and XAI☆32Updated 10 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated 2 months ago
- ☆66Updated 4 years ago
- ☆20Updated 7 months ago
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆100Updated 4 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆54Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆69Updated 6 months ago
- MGA☆42Updated 3 years ago