☆25Aug 12, 2025Updated 10 months ago
Alternatives and similar repositories for SS-GNN
Users that are interested in SS-GNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction☆61Dec 9, 2024Updated last year
- This repository contains the code for the work on protein-ligand interaction with GNNs and XAI☆36Jan 3, 2024Updated 2 years ago
- ☆33Mar 19, 2023Updated 3 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- ☆33Mar 11, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆30Dec 2, 2024Updated last year
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 3 years ago
- Source code and data repository for "Ensembles of knowledge graph embedding models improve predictions for drug discovery"☆20Jan 17, 2024Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Code for paper "ToxIBTL: prediction of peptide toxicity based on information bottleneck and transfer learning"☆13Jan 24, 2022Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆51Mar 11, 2024Updated 2 years ago
- A python script for PyMol to make protein-ligand interaction images.☆18Apr 1, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Drug-target binding affinity prediction using representation learning, graph mining, and machine learning☆25Mar 21, 2022Updated 4 years ago
- ☆13May 26, 2022Updated 4 years ago
- GNN enabled surrogate modeling for chemical docking☆16Nov 3, 2022Updated 3 years ago
- ☆17Sep 4, 2023Updated 2 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆20Dec 22, 2024Updated last year
- ☆15Sep 26, 2024Updated last year
- ☆13Oct 9, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆17Jun 16, 2022Updated 4 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆32Jul 29, 2025Updated 10 months ago
- App for serotonergic targets☆12Jan 8, 2026Updated 5 months ago
- Repository of all EJP lab computational projects☆15Feb 13, 2026Updated 4 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- ☆15Apr 14, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- ☆53Aug 7, 2023Updated 2 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆39Dec 28, 2021Updated 4 years ago
- 3D_Molecular_Generation☆115Nov 23, 2024Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆47Aug 3, 2021Updated 4 years ago
- ☆24Jul 5, 2023Updated 2 years ago