T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-learning for protein-specific alignment
☆32Feb 24, 2025Updated last year
Alternatives and similar repositories for T-ALPHA
Users that are interested in T-ALPHA are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆42Mar 26, 2025Updated last year
- ☆29Oct 7, 2024Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated last month
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆84Jul 22, 2026Updated 3 weeks ago
- Diffusion model based protein-ligand flexible docking method☆120Oct 30, 2024Updated last year
- 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.
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆40Jul 16, 2024Updated 2 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆177Jun 25, 2026Updated last month
- DyNoPy☆11Sep 5, 2024Updated last year
- From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction☆19Sep 25, 2024Updated last year
- Folding-Docking-Affinity framework for protein-ligand affinity prediction☆31Mar 20, 2025Updated last year
- code for SeqDance/ESMDance, biophysics-informed protein language models☆61Jan 28, 2026Updated 6 months ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆70Dec 16, 2024Updated last year
- Peptide2Mol: A Diffusion Model for Generating Small Molecules as Peptide Mimics for Targeted Protein Binding☆20Jul 7, 2026Updated last month
- ☆21May 28, 2025Updated last year
- 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.
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- Chemical Space Visualization☆21Updated this week
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆143Sep 3, 2025Updated 11 months ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆29May 7, 2026Updated 3 months ago
- ☆39Jun 30, 2024Updated 2 years ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆255Sep 29, 2025Updated 10 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- ☆16Oct 27, 2024Updated last year
- 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.
- ☆14Dec 2, 2024Updated last year
- ☆10Oct 31, 2025Updated 9 months ago
- ☆86Jan 8, 2024Updated 2 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆303Dec 23, 2025Updated 7 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- ☆14Jan 30, 2025Updated last year
- ☆29Jun 18, 2023Updated 3 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆17Mar 18, 2026Updated 4 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆46Jul 13, 2025Updated last year
- ☆22Mar 30, 2024Updated 2 years ago
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆24Oct 31, 2025Updated 9 months ago
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 10 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆56Dec 27, 2023Updated 2 years ago
- Modelling protein conformational landscape with Alphafold☆61Aug 29, 2025Updated 11 months ago