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Team of drug design and discovery
Assistant Professor Dr. Sean
Professor Dr. Xiao-jun Yao
This website presents our self-developed tools, research outputs, and learning resources in computer-aided drug design (CADD), artificial intelligence-aided drug design (AIDD), molecular simulation, computational chemistry, and bioinformatics.
Get StartedIn this part, there are many independently written scripts included. These scripts are designed to simplify and automate the processing and analysis of PDB files, enabling users to efficiently perform complex operations.
Read MoreMolecular Dynamics (MD) simulation is a powerful computational approach for exploring the behavior of condensed matter systems. It enables researchers to track atomic motions, observe interactions.
Read MoreScientific visualization is essential for communicating complex molecular data. This section introduces a curated suite of tools and scripts to assist in the generation of high-quality structural figures, statistical plots, and graphical summaries.
Read MoreText tools may be one of the most practical and intuitive sets of web utilities for handling textual content, offering features like PDF reading, keyword navigation, and text comparison. Designed to streamline common reading and editing workflows, these tools help users quickly locate, compare, and review information across documents.
Read MoreThis section offers a curated suite of AI-powered tools. These utilities are designed to support creativity, research, and productivity by streamlining tasks such as text generation, data interpretation, and model-driven analysis.
Read MoreThis section provides a collection of practical resources beyond core simulation and analysis, covering environment setup, workflow automation, and utility tools for daily scientific tasks.
Read MoreIf you use the data of this website, please indicate the source of the reprinted article.
Team of drug design and discovery
Assistant Professor Dr. Sean
Professor Dr. Xiao-jun Yao