itWangCode / AI-Drug-Discovery-Design
AI drug design
☆18Updated 5 months ago
Alternatives and similar repositories for AI-Drug-Discovery-Design:
Users that are interested in AI-Drug-Discovery-Design are comparing it to the libraries listed below
- Application of AIGC in drug design☆39Updated 5 months ago
- ☆160Updated 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…☆64Updated last year
- AIDD Tutorial Files,人工智能药物设计教程相关文件☆14Updated 2 years ago
- A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.☆91Updated 5 years ago
- SailVina重构增强版☆90Updated last year
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆75Updated 2 weeks ago
- Awesome AI-aided Drug Discovery☆19Updated 10 months ago
- Artificial Intelligence Drug Design Tutorial, 人工智能药物设计教程☆43Updated 2 years ago
- Official repository for the Deep Docking protocol☆118Updated last year
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆171Updated last month
- predicting peptide-protein interactions☆129Updated last year
- ☆112Updated 8 months ago
- Tutorials, cheat sheets, and other resources for computational methods for protein design.☆111Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆50Updated last month
- 🏭 Easy data acquisition, benchmark resources, PLM fine-tuning for bio-researchers.☆77Updated this week
- 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!☆22Updated 2 years ago
- Easy to get started with molecular dynamics simulation.☆55Updated last month
- Rosetta翻译☆21Updated 2 years ago
- ☆64Updated 2 years ago
- Code for ColabDock paper☆137Updated 6 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆145Updated 6 months ago
- GNN trained to predict changes in thermodynamic stability for protein point mutants☆163Updated 2 months ago
- ☆44Updated last year
- ChatMol☆224Updated last month
- ☆103Updated 9 months ago
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆270Updated 3 months ago
- ☆54Updated 3 months ago
- ☆305Updated 8 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆238Updated 11 months ago