PocketDTA
☆38Nov 21, 2025Updated 4 months ago
Alternatives and similar repositories for PocketDTA
Users that are interested in PocketDTA are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 小白入门DTA方向，GraphDTA作为经典的DTA模型，对于python基础不好，深度学习代码实操不强者，本github将代码细致的进行注释阐述，旨在记录学习过程，帮助更多入门者尽快入门！☆29Mar 21, 2023Updated 3 years ago
- ☆48Aug 7, 2023Updated 2 years ago
- ☆14Apr 10, 2024Updated last year
- ☆12May 12, 2025Updated 10 months ago
- GPCNDTA: prediction of drug-target binding affinity through cross-attention networks augmented with graph features and pharmacophores☆17Jan 19, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- ☆39Jun 3, 2024Updated last year
- ☆21May 24, 2024Updated last year
- DMFF-DTA: Dual Modality Feature Fused Neural Network Integrating Binding Site Information for Drug Target Affinity Prediction☆19Feb 18, 2025Updated last year
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Feb 20, 2023Updated 3 years ago
- code for SeqDance/ESMDance, biophysics-informed protein language models☆56Jan 28, 2026Updated 2 months ago
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆78Jul 20, 2023Updated 2 years ago
- Structure-aware PRotein ligand INTeraction (SPRINT) is a ultrafast deep learning framework for drug-target interaction prediction.☆16Feb 19, 2026Updated last month
- Conformational sampling for highly flexible proteins☆15Jan 31, 2025Updated last year
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆32May 16, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 9 months ago
- Mutational Effect Transfer Learning (METL) framework for pretraining and finetuning biophysics-informed protein language models☆60Feb 3, 2026Updated last month
- 3DProtDTA: a deep learning model for drug-target affinity prediction based on residue-level protein graphs☆26Mar 31, 2023Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆24Nov 6, 2024Updated last year
- ☆13Jun 7, 2024Updated last year
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 8 months ago
- ☆26Apr 2, 2024Updated last year
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- Code for ApoDock☆21Apr 7, 2025Updated 11 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆13Jul 11, 2023Updated 2 years ago
- ☆58Aug 28, 2024Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 11 months ago
- ☆20Oct 3, 2024Updated last year
- ESM-driven Pocket Cross Similarity☆15Aug 11, 2025Updated 7 months ago
- ☆20Jul 14, 2024Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆70Nov 20, 2023Updated 2 years ago
- A deep learning framework for deubiquitnase-substrate interaction identification☆12Jul 31, 2025Updated 7 months ago
- ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encode…☆85Jan 11, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Dec 24, 2025Updated 3 months ago
- ☆13Feb 20, 2024Updated 2 years ago
- Codebase of 'MADE-for-ASD: A Multi-Atlas Deep Ensemble Network for Diagnosing Autism Spectrum Disorder'☆12Jun 3, 2025Updated 9 months ago
- De novo drug design with deep interactome learning☆41Mar 20, 2026Updated last week
- RDKit中文教程☆16Jun 21, 2020Updated 5 years ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆40Dec 5, 2024Updated last year
- Official implementation of DrugGEN in PyTorch☆12Oct 27, 2023Updated 2 years ago