itWangCode / AIGC-in-drug-designLinks
Application of AIGC in drug design
☆46Updated last year
Alternatives and similar repositories for AIGC-in-drug-design
Users that are interested in AIGC-in-drug-design are comparing it to the libraries listed below
Sorting:
- AI drug design☆37Updated last year
- rdkit总结与实践☆246Updated 5 years ago
- Gromacs tutorial PPTs and mdp files, also some plotting scripts☆47Updated 2 months ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆92Updated 3 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…☆77Updated 2 years ago
- ☆132Updated last year
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆257Updated 4 months ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆85Updated 9 months ago
- AIDD Tutorial Files,人工智能药物设计教程相关文件☆17Updated 3 years ago
- Rosetta翻译☆27Updated 3 years ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆228Updated 4 months ago
- ☆181Updated 4 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆282Updated last month
- ☆145Updated 5 months ago
- Pytorch Implementation of the original DeepDTA paper (https://github.com/hkmztrk/DeepDTA/)☆13Updated last year
- Easy to get started with molecular dynamics simulation.☆62Updated 7 months ago
- ☆70Updated 2 years ago
- SailVina重构增强版☆98Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆178Updated this week
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆104Updated 3 weeks ago
- A universal structure-directed lead optimization☆65Updated 10 months ago
- An official implementation of "Directed Chemical Evolution via Navigating Molecular Encoding Space.", which is a foundational model to br…☆25Updated last week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆203Updated 2 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 6 months ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆143Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆165Updated last month
- ☆14Updated last year
- 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!☆28Updated 2 years ago
- ☆75Updated 2 years ago
- Plausibility checks for generated molecule poses.☆354Updated last month