Computer-Aided-Drug-Design / CADD-tutorialLinks
CADD（计算机辅助药物设计）学习资料
☆65Updated 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:
- A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.☆101Updated 6 years ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆81Updated 6 months ago
- An accurate and trainable end-to-end protein-ligand docking framework☆109Updated 6 months ago
- Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics☆35Updated 3 months ago
- Transformer Based Language Model for Peptide Property Prediction☆47Updated last year
- A command-line interface and Python library for generating AlphaFold3 input files.☆37Updated 4 months ago
- 好的CADD教程，资源总结☆25Updated last year
- an integrated tool for molecular docking and virtual screening☆72Updated 3 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆77Updated this week
- A foundation model approach to guide antimicrobial peptide design in the era of artificial intelligence driven scientific discovery☆38Updated last month
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆82Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 3 months ago
- ☆77Updated last year
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆51Updated 2 months ago
- ☆63Updated last month
- A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms.☆47Updated 2 months ago
- Diffusion model based protein-ligand flexible docking method☆114Updated 11 months ago
- AIDD Tutorial Files，人工智能药物设计教程相关文件☆16Updated 2 years ago
- ☆51Updated 10 months ago
- Computer aided proximal decaging as a universal strategy for temporal protein activation☆24Updated 4 months ago
- SailVina重构增强版☆93Updated last year
- ☆81Updated last year
- A universal structure-directed lead optimization☆53Updated 6 months ago
- Download pdb/protein structures using Uniprot id; This script will download related PDB files, extract chains(Optional), remove duplicate…☆42Updated last year
- ☆71Updated last month
- Universal framework for physically based computational protein design☆35Updated 2 years ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 6 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆146Updated 3 weeks ago
- Predicting the effect of mutations on protein stability and protein binding affinity using pretrained neural networks and a ranking objec…☆23Updated 4 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆73Updated 6 months ago