Benjamin J. Shields, Ph.D.

Benjamin J. Shields, Ph.D.

Chemist & Machine Learning Engineer

Hello World!

less than 1 minute read

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My site basics are finished! Later I will add some posts on things I am working on.

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Building An Agentic Cheminformatics Workflow Tool

14 minute read

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One of my goals for 2026 is to figure out exactly how useful agentic systems can be for cheminformatics and drug discovery. To get started I built chemscii to learn the basics of model context protocol (MCP) server and Claude Code tool development. However, the chemscii tool itself was a toy example. In this post we will start to explore building agentic tools that might be useful for answering real cheminformatics and drug discovery research questions.