Protein function prediction using protein structures and deep graph neural networks.
☆20Jan 24, 2025Updated last year
Alternatives and similar repositories for TopEC
Users that are interested in TopEC are comparing it to the libraries listed below
Sorting:
- Serializing molecule 3D structures☆14Nov 27, 2024Updated last year
- Code for the paper "OneProt: Towards Multi-Modal Protein Foundation Models"☆22Oct 31, 2025Updated 4 months ago
- ☆28Oct 15, 2024Updated last year
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆31Nov 11, 2025Updated 4 months ago
- code for SeqDance/ESMDance, biophysics-informed protein language models☆55Jan 28, 2026Updated last month
- DMFF-DTA: Dual Modality Feature Fused Neural Network Integrating Binding Site Information for Drug Target Affinity Prediction☆19Feb 18, 2025Updated last year
- ☆25Jan 30, 2025Updated last year
- ☆14Jan 8, 2025Updated last year
- Multi-Task Topological Laplacian deep learning model that predicts binding free energy changes upon mutation☆13Dec 13, 2024Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆22Dec 15, 2024Updated last year
- 🧬 Fusion of protein sequence and structural information, using denoising pre-training network for zero-shot protein engineering (eLife 2…☆85May 16, 2025Updated 10 months ago
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 7 months ago
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆42Nov 4, 2025Updated 4 months ago
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆15Mar 17, 2025Updated last year
- A conditionally adapted protein language model for the generation of enzymes☆23Nov 26, 2024Updated last year
- ☆16Sep 15, 2025Updated 6 months ago
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- LC-PLM: long-context protein language model based on BiMamba-S architecture☆22Jan 2, 2025Updated last year
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆19Aug 22, 2024Updated last year
- Code for ApoDock☆21Apr 7, 2025Updated 11 months ago
- ☆12May 21, 2024Updated last year
- Code of “Multi-Modal Deep Learning Enables Ultrafast and Accurate Annotation of Enzymatic Active Sites”☆49Nov 4, 2025Updated 4 months ago
- ☆25Oct 8, 2024Updated last year
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆30Feb 24, 2025Updated last year
- MOPAC wrapper providing the PM6-ML correction☆21Jul 4, 2025Updated 8 months ago
- Code fo ICLR2025 paper "A Simple yet Effective DDG Predictor is An Unsupervised Antibody Optimizer and Explainer"☆22Jul 18, 2025Updated 8 months ago
- Long disorder consensus predictor☆20Sep 2, 2025Updated 6 months ago
- Mutational Effect Transfer Learning (METL) framework for pretraining and finetuning biophysics-informed protein language models☆60Feb 3, 2026Updated last month
- Docking Tool Benchmarking Workflow☆25Jul 17, 2024Updated last year
- Transformer for protein function prediction☆33Oct 24, 2024Updated last year
- Code for the paper "Learning to engineer protein flexibility".☆22Jan 21, 2026Updated last month
- Code and software used to design de novo protein nanomachines. Supplementary material for "Computational design of nanoscale rotational m…☆10Mar 19, 2022Updated 4 years ago
- 身份证翻译模板☆11May 25, 2020Updated 5 years ago
- DeepECtransformer☆29Oct 20, 2023Updated 2 years ago
- ☆22Mar 30, 2024Updated last year
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆11Oct 2, 2025Updated 5 months ago
- ☆12Nov 11, 2019Updated 6 years ago