PocketDTA
☆41Nov 21, 2025Updated 8 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!☆28Mar 21, 2023Updated 3 years ago
- ☆53Aug 7, 2023Updated 2 years ago
- ☆14Apr 10, 2024Updated 2 years ago
- ☆12May 12, 2025Updated last year
- GPCNDTA: prediction of drug-target binding affinity through cross-attention networks augmented with graph features and pharmacophores☆17Jan 19, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆40Jun 3, 2024Updated 2 years ago
- ☆23May 24, 2024Updated 2 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆14Feb 20, 2023Updated 3 years 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 3 years ago
- 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 2 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- Protein-peptide docking with ESMFold language model☆16May 30, 2026Updated last month
- A deep learning framework for deubiquitnase-substrate interaction identification☆13Jul 31, 2025Updated 11 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.
- 3DProtDTA: a deep learning model for drug-target affinity prediction based on residue-level protein graphs☆27Mar 31, 2023Updated 3 years ago
- ☆13Jun 7, 2024Updated 2 years ago
- ☆26Apr 2, 2024Updated 2 years ago
- Molecular conformer generation using enhanced sampling methods☆21Jul 28, 2025Updated last year
- Automate seekr handling with seekrflow to decrease time and manual intervention to complete seekr calculations.☆24Jul 15, 2026Updated 2 weeks ago
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- code for SeqDance/ESMDance, biophysics-informed protein language models☆61Jan 28, 2026Updated 6 months ago
- Structure-aware PRotein ligand INTeraction (SPRINT) is a ultrafast deep learning framework for drug-target interaction prediction.☆19Feb 19, 2026Updated 5 months ago
- Code for ApoDock☆21Apr 7, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆32Feb 24, 2025Updated last year
- ☆57Aug 28, 2024Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- DMFF-DTA: Dual Modality Feature Fused Neural Network Integrating Binding Site Information for Drug Target Affinity Prediction☆20Feb 18, 2025Updated last year
- ☆13Jul 11, 2023Updated 3 years ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆25Nov 6, 2024Updated last year
- ☆20Oct 3, 2024Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆71Nov 20, 2023Updated 2 years ago
- Mutational Effect Transfer Learning (METL) framework for pretraining and finetuning biophysics-informed protein language models☆64Feb 3, 2026Updated 5 months ago
- 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.
- Accurate prediction of drug–target interactions in drug discovery.☆11Dec 9, 2025Updated 7 months ago
- ☆18Nov 17, 2025Updated 8 months ago
- ☆13Feb 20, 2024Updated 2 years ago
- RDKit中文教程☆16Jun 21, 2020Updated 6 years ago
- De novo drug design with deep interactome learning☆42Mar 20, 2026Updated 4 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆26Dec 24, 2025Updated 7 months ago
- ☆26Jul 14, 2024Updated 2 years ago