Repo for TCMChat: A Generative Large Language Model for Traditional Chinese Medicine

The official repository of Uni-pKa

FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)

A versatile tool to investigate membrane

Data and script of Umbrella Sampling for molecular transmembrane

Python package built to ease deep learning on graph, on top of existing DL frameworks.

Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2

CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability

A Drug Discovery method using CHEMBL database, Lipinski Parameters, molecular fingerprint (padel) for SARS coronavirus 3C-like proteinase.

Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

Adapting protein language models and contrastive learning for highly-accurate drug-target interaction prediction.

A python package for computer-aid drug design.

Neural networks to fit interpretable models and quantify energies, energetic couplings, epistasis and allostery from deep mutational scanning data

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Predicting the bioactivity of molecules against SARS coronavirus 3C-like proteinase using Python. Done by sourcing data from chEMBL and using PaDEL software to calculate fingerprint descriptors of …

Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and optimization

ADMET: An Essential Component in Drug Discovery and Development

A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data

FS-GNNTR: Few-shot Learning with Transformers via Graph Embeddings for Molecular Property Prediction

PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package

Strategies for Pre-training Graph Neural Networks

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology