Computer-Aided-Drug-Design / CADD-tutorial
CADD(计算机辅助药物设计)学习资料
☆47Updated last year
Alternatives and similar repositories for CADD-tutorial:
Users that are interested in CADD-tutorial are comparing it to the libraries listed below
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆72Updated 3 weeks ago
- AIDD Tutorial Files,人工智能药物设计教程相关文件☆13Updated 2 years ago
- ☆52Updated 2 months ago
- ☆70Updated last year
- A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.☆91Updated 5 years ago
- Diffusion model based protein-ligand flexible docking method☆102Updated 5 months ago
- An accurate and trainable end-to-end protein-ligand docking framework☆76Updated last week
- De novo drug design with deep interactome learning☆32Updated 9 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆56Updated 5 months ago
- Open-Sourced. Millions of small molecules will be downloaded from the ZINC database in 3D SDF file format, with one click, to get ready f…☆11Updated last year
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- Structure-based self-supervised learning enables ultrafast prediction of stability changes upon mutations☆54Updated last month
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆41Updated last year
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆160Updated 2 weeks ago
- ☆65Updated last year
- ☆38Updated last year
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆62Updated this week
- ☆16Updated last year
- ☆108Updated 7 months ago
- Download pdb/protein structures using Uniprot id; This script will download related PDB files, extract chains(Optional), remove duplicate…☆41Updated 8 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆82Updated 7 months ago
- Pro-FSFP: Few-Shot Protein Fitness Prediction☆77Updated 2 months ago
- ☆82Updated 2 years ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆49Updated 3 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated 11 months ago
- ☆30Updated 5 months ago
- A universal structure-directed lead optimization☆32Updated last week
- HyperMPNN ‒ A general strategy to design thermostable proteins learned from hyperthermophiles☆53Updated last month
- Fully automated high-throughput MD pipeline☆57Updated last week
- Computer aided proximal decaging as a universal strategy for temporal protein activation☆23Updated 5 years ago