Dotmatics For Chemistry Design

Facilitating data-driven decision making in small molecule discovery 

The small molecule discovery process is becoming ever more data-driven. The analysis of scientific project data to drive decisions on the progression of chemical series is a critical activity in each discovery cycle. The Dotmatics solution for chemistry design empowers medicinal and synthetic chemists with analysis tools designed from the ground-up for them. This helps them make the best-informed decisions. It can also relieve the burden on data-scientists and computational chemists, ensuring that each cycle in the discovery process can be completed as efficiently as possible. 

Do You Need

Software designed for chemists 

Too often visualization and analysis tools are designed for data scientists or computational chemists. They are powerful, but require dedicated expertise that can be limited in its availability. So a project's decision can either be fully informed but must wait for that resource, or can be timely but may have to be based on less than complete data and analysis. A solution designed for use by chemists themselves can support decision making that is both best-informed and timely 

Seamless workflows 

From one round of synthesis to the next there are many important tasks: collecting and organizing all of the project’s SAR data, visualizing and analyzing it, applying models to making decisions and then designing the next molecules or library.  Chemists should be guided through these in a continuous workflow, without needing to use multiple disjointed applications or having to ever move data manually between programs 

Real-time data driving decisions 

Project meetings and reports are often based around static snapshots of project data. These rapidly become stale, and are typically assembled manually so prone to error. All members of the team should have real-time access to all the project data throughout the review and decision making processes.  

Visualize and analyze project data in a simple guided web application.  

They key to our solution is a visualization and cheminformatics application that provides a simple guided web user interface. This is explicitly designed for bench scientists who are not data analysis experts and may not spend all day, every day in data analysis tools. It provides 

Interactive visualization of scientific data with charts, tables and grids designed to explore molecular datasets  

A carefully curated set of the more important workflows for cheminformatics analytics ranging from property calculations and program metrics, to R-group analysis and match-molecular pairs analysis. Each workflow is guided by a wizard to walk the user step-by step through the analysis and results 

The application allows workspaces, datasets and analysis to be shared. This enables team-based decision making ensuring that every member is working from exactly the same data and analysis. 

Design new molecules/series/libraries or select available compounds/libraries for purchase

An interactive design environment allows chemists to build and execute workflows to  

• Design and enumerate synthetic libraries and automatically create experiments in the Notebook for execution 
• Enumerate virtual libraries for profiling, selection or virtual screening 
• Use chemical transformations to suggest novel molecules for lead hopping or to avoid liabilities 

With Dotmatics high speed chemistry search, massive databases of available reagents (such as the e-Molecules collection) can be used to quickly identify available reagents sets for library enumeration. The same capability can be used to filter commercially available screening compound collections to identify those to purchase to augment corporate collections, or to expand known SAR for a project.

End-to-end workflows 

The entire process of gathering all project data, and then loading it into the analysis application is fully integrated and straightforward. This removes any point at which files need to be moved manually preventing cut-and-paste errors that might occur. The roundtrip from analysis back to dataset browsing is also part of the fully integrated workflow, so for example an interesting subset of molecules can be selected during analysis and then returned as a new hitlist, which in turn can then be used to set up a work request for those compounds to be screened in a follow up assay panel.   

Once enumerated, design libraries can be loaded directly into analysis to select a subset for synthesis and then these can be used to automatically experiments in the ELN ready for their synthesis. Once again, there is no manual data manipulation, so the process is error-proof and maximally efficient. 

Real-time data for decision making 

Regular project team meetings to review project data and make decisions about future directions are a standard part of the drug discovery process. Very often these review data snapshots that are manually assembled into PowerPoint presentations. The manual assembly of these is time consuming and prone to error. The data once assembled, is static, as are the views that are reviewed during the meeting.  

Reviewing data that is stale, and may have errors, can lead to decisions that may not be the best, and may take the project down the wrong path. Reviewing static views does not allow for “what-if” brainstorming discussions during team meetings.

Using the Dotmatics visualization solution as a portal into live data during project meetings ensures that the data is accurate and up-to-date, and allow views to be refined on the fly to allow real-time data exploration while brainstorming. 

Products in this solution