Efficient management of medicinal chemistry projects is essential to secure the timely progression of the search for new drugs.

Traditionally, such management has not been straightforward, with new compound ideas, synthesis progress reports and assay testing results stored in separate documents and databases. An added difficulty was retaining information that ties together the inspiration and purpose behind the prioritization of specific (series of) compounds.

In recent years, Design Hub has made this activity easier for many chemists, and the new features we outline here continue to improve our users’ processes.

Tracking compound progression with the Kanban board

Users of Design Hub will already be intimately familiar with its Kanban board feature.

This tracking board allows you to monitor the progression of design ideas through the review, synthesis and testing stages that are commonplace in the DMTA cycle. It also allows for the (re)assignment of the compounds and their associated tasks to colleagues and collaborators, giving excellent insight to medicinal chemists.

Figure 1. The Compound Kanban board. This lets you see (and modify) compound statuses and assignees
Columns, rows and filters can all be easily changed on the fly to view exactly the information you need

How do different users monitor progress?

Chemists

An individual chemist is typically interested in the current status of individual compounds, or a small set of compounds. This gives them insight into when their next actions (testing and ensuing analysis) might take place, and so the Kanban view is typically sufficient to meet their needs.

Team leaders

Team leaders, on the other hand, must take a more holistic approach to progress. This includes tracking the overall pace of synthetic progress, noting compound series where progress has stalled and identifying bottlenecks within the team's processes.

Introducing: the Project Progress Report

To help answer these questions, we've recently introduced a new feature in Design Hub that helps team leaders and project managers perform in-depth analysis of the recent progress made.

With the help of this report, you can:

• Identify bottlenecks in your process by analyzing where compounds spend the most time.
• Compare cycle times across compounds to find the fastest-moving candidates.
• Visualize cumulative time in each status to spot inefficiencies.
• Calculate the minimum, maximum and average time spent by a compound in each workflow step.
• Track the distribution of cycle times across the entire project.

Downloading the data

With just a click on the “Create report” button on the Kanban board, you can export detailed time-tracking data for every compound in your project.

Each row in the report logs:

• compound ID,
• status entered,
• start and end timestamps,
• duration in status.

Visualizing for better readability

This data can be easily visualized using tools like Excel, Google Sheets or a Jupyter Notebook to uncover actionable insights.

The CSV export is intended to allow maximum flexibility, as we anticipate project leaders across our user base wanting answers to a great breadth of questions. We have taken initial steps to demonstrate the sort of visualization and investigation that you can perform.