gregory-kyro / T-ALPHAView external linksLinks
T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-learning for protein-specific alignment
☆30Feb 24, 2025Updated 11 months ago
Alternatives and similar repositories for T-ALPHA
Users that are interested in T-ALPHA are comparing it to the libraries listed below
Sorting:
- A Deep Learning Framework for Allosteric Site Prediction☆15May 21, 2025Updated 8 months ago
- ☆44Jul 13, 2025Updated 7 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆76Nov 25, 2025Updated 2 months ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- Molecular dynamics without molecules: searching the conformational space of proteins with generative neural networks☆11Jun 13, 2022Updated 3 years ago
- code for SeqDance/ESMDance, biophysics-informed protein language models☆53Jan 28, 2026Updated 2 weeks ago
- A deep learning framework for deubiquitnase-substrate interaction identification☆11Jul 31, 2025Updated 6 months ago
- ☆25Jan 30, 2025Updated last year
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆57Dec 16, 2025Updated last month
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆167Feb 6, 2026Updated last week
- Multi-Task Topological Laplacian deep learning model that predicts binding free energy changes upon mutation☆12Dec 13, 2024Updated last year
- DMFF-DTA: Dual Modality Feature Fused Neural Network Integrating Binding Site Information for Drug Target Affinity Prediction☆19Feb 18, 2025Updated 11 months ago
- ☆14Jan 8, 2025Updated last year
- Sniffing out new drugs☆23Feb 1, 2023Updated 3 years ago
- ☆82Jan 8, 2024Updated 2 years ago
- ☆12Jul 31, 2020Updated 5 years ago
- ☆13Jul 11, 2023Updated 2 years ago
- ☆13Feb 13, 2025Updated last year
- Modelling protein conformational landscape with Alphafold☆55Aug 29, 2025Updated 5 months ago
- Toolkit for alphafold3 input and output files☆95Jan 10, 2026Updated last month
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆66Dec 16, 2024Updated last year
- ☆42Nov 29, 2025Updated 2 months ago
- ☆27Oct 7, 2024Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 9 months ago
- ☆21Oct 2, 2024Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 7 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆16Apr 24, 2024Updated last year
- Protein function prediction using protein structures and deep graph neural networks.☆19Jan 24, 2025Updated last year
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆16Jun 19, 2025Updated 7 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- Structure-aware PRotein ligand INTeraction (SPRINT) is a ultrafast deep learning framework for drug-target interaction prediction.☆14Jan 30, 2026Updated 2 weeks ago
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆19Aug 22, 2024Updated last year
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- ☆114Jul 18, 2025Updated 6 months ago
- ☆18Jul 3, 2024Updated last year
- The official code repository of "OmniESI: A unified framework for enzyme-substrate interaction prediction with progressive conditional de…☆28Aug 26, 2025Updated 5 months ago