Jiacai Yi's repositories
AI-for-Drug-Design
A project dedicated to tracking the latest advancements in AI for drug design. We collect and curate the latest resources and data, provide analysis and processing tools, and promote the application and development of AI in drug design.
ChemFH
Utilizing high-quality database and Directed Message Passing Neural Network (DMPNN) architectures, ChemFH enhances the efficiency of drug R&D by achieving reliable detection of frequent hitters in colloidal aggregate, firefly luciferase reporter enzyme inhibition, fluorescence, chemical reactivity, and promiscuity.
ADMETlab-3.0
With enhancements in ADMET training data, the utilization of more robust model frameworks, the integration of specific API functionalities, and the provision of uncertainty assessments, ADMETlab 3.0 has significantly expanded its capabilities, aiding medicinal chemists in accelerating the drug development process.