A multi-disciplinary team-based classroom exercise for small molecule drug discovery

Industrial drug discovery teams encompass scientists from multiple specialities and require participants to communicate effectively across disciplinary boundaries. In this resource we present an undergraduate or graduate classroom simulation of this environment. Over a series of five workshops, student teams of mixed scientific backgrounds perform five iterations of the chemistry cycle of small molecule drug discovery. Students analyze physicochemical, structural and (fictional) assay data, and use these to design new compounds for testing. Simulated assay results are returned to students who use the information in the design of subsequent compounds. After workshop 5, each team submits a single lead compound, supported by a potential synthetic route, a portfolio of assay data and logical scientific decision-making. Our exercise provides students with opportunities for hands-on student-responsive data handing, team-building, and technical knowledge acquisition – all within an industrially relevant scientific scenario.

Version history

• v1: author submitted manuscript, supplementary files.
• v2: author accepted manuscript, promotional / summary mp4 video, drug discovery illustration. All article supplementary files also provided as a single .zip file for easy download.
• v3: journal published manuscript, promotional / summary mp4 video, drug discovery illustration. All article supplementary files renamed for easy reference and provided as a single .zip file for easy download.
• v4: journal published manuscript updated to version with final journal page numbers.
• v5: summary sheet of software and assay simulation information added (text identical to main manuscript). Chk1.mol file provided to support newer versions of GOLD. README and .zip archive of all supplementary files updated to reflect changes.