Computer-Aided-Drug-Design / AIDD-Tutorial-Files
AIDD Tutorial Files,人工智能药物设计教程相关文件
☆10Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for AIDD-Tutorial-Files
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆58Updated last month
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆41Updated this week
- ☆50Updated 11 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, …☆51Updated 3 weeks ago
- ☆16Updated 2 years ago
- ☆56Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆26Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆38Updated 10 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆48Updated 10 months ago
- ☆62Updated 10 months ago
- Rosetta Funclib☆20Updated 4 years ago
- Easy to get started with molecular dynamics simulation.☆39Updated last week
- Some tutorials on how to use AMBER simulation package. Especially for Amber22+AmberTools23.☆14Updated 2 weeks ago
- some scripts for analysis of MD and CADD. And some tutorials.☆52Updated 3 months ago
- 好的CADD教程,资源总结☆23Updated 7 months ago
- ☆13Updated 9 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆29Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- ☆12Updated last year
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated 11 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…☆58Updated last year
- This repository contains the positive-unlabeled learning-based enzyme promiscuity prediction model as described in the paper Deep learnin…☆14Updated 8 months ago
- Small_molecule_binder_design_use_pseudocycles☆14Updated this week
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 3 weeks ago
- De novo drug design with deep interactome learning☆28Updated 5 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆13Updated this week
- ☆10Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 8 months ago
- ☆39Updated 4 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆59Updated last month