WxyChem's Stars
Valdes-Tresanco-MS/gmx_MMPBSA
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
Brian-hongyan/3D-MCTS
3D-MCTS: A general structure-based molecule generation method with MCTS.
WxyChem/QSAR4PDL1
durrantlab/autogrow4
AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted ligands on demand and so is not limited to a virtual library of pre-enumerated compounds. AutoGrow4 is a useful tool for generating entirely novel drug-like molecules and for optimizing preexisting ligands.
WxyChem/KNIME_workflow
machine learning and deep learning workflow for molecular bioactivity prediction and substructure identification
xai-org/grok-1
Grok open release
KotomiM/MolVAE
Molecule Generation and Translation Framework. This is a joint PyTorch implementation of three papers in VAE-based molecule generation and translation including JTVAE, V-JTNN-GAN, HierVAE and HierVGNN
Computer-Aided-Drug-Design/AIDD-Tutorial
Artificial Intelligence Drug Design Tutorial, 人工智能药物设计教程
JushBJJ/Mr.-Ranedeer-AI-Tutor
A GPT-4 AI Tutor Prompt for customizable personalized learning experiences.