Computer-Aided-Drug-Design / CADD-tutorialLinks
CADD(计算机辅助药物设计)学习资料
☆70Updated 2 years ago
Alternatives and similar repositories for CADD-tutorial
Users that are interested in CADD-tutorial are comparing it to the libraries listed below
Sorting:
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆81Updated 6 months ago
- AIDD Tutorial Files,人工智能药物设计教程相关文件☆17Updated 3 years ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 4 months ago
- A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.☆104Updated 6 years ago
- An accurate and trainable end-to-end protein-ligand docking framework☆112Updated 7 months ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆52Updated 2 months ago
- A command-line interface and Python library for generating AlphaFold3 input files.☆37Updated 4 months ago
- Diffusion model based protein-ligand flexible docking method☆114Updated last year
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆74Updated 6 months ago
- Transformer Based Language Model for Peptide Property Prediction☆48Updated last year
- ☆77Updated last year
- ☆19Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆82Updated 3 weeks ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆83Updated last week
- Structure-based self-supervised learning enables ultrafast prediction of stability changes upon mutations☆68Updated 3 months ago
- A universal structure-directed lead optimization☆56Updated 7 months ago
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆38Updated 4 months ago
- A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms.☆49Updated 3 months ago
- an integrated tool for molecular docking and virtual screening☆73Updated 4 months ago
- 好的CADD教程,资源总结☆25Updated last year
- ☆65Updated last week
- ☆51Updated 10 months ago
- SailVina重构增强版☆94Updated last year
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆126Updated last year
- Molecular Dynamics for Experimentalists☆63Updated 2 weeks ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆112Updated 2 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆151Updated 2 weeks ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆60Updated 10 months ago
- AutoDock CrankPep for peptide and disordered protein docking☆51Updated 4 years ago
- molecular dynamics simulation and analysis. 分子动力学模拟和分析。☆41Updated 6 years ago