Hypothesis management in the DMTA cycle
Chemistry teams working in small molecule discovery follow an iterative Design-Make-Test-Analyze (DMTA) cycle to design and optimize new therapeutics. Companies ...
Every drug discovery program can be described using the iterative Design-Make-Test-Analyze (DMTA) workflow. Good communication between all stages of the workflow decreases cycle time and enhances productivity and efficiency. For synthesis in particular, this means being able to share and access the latest project information to co-ordinate the allocation of work and provide synthetic chemists with an understanding of compound priorities in order to plan their schedules accordingly.
A number of factors can make effective communication and resource management a challenge:
Therefore, a holistic approach to workflow management is needed to ensure your drug discovery project progress is not hampered by poor communication. Torx was developed to address this point exactly. The platform connects the integral parts of the DMTA workflow to facilitate information delivery throughout the iterative cycle leading to the identification of a new drug.
Torx Make focuses on the synthesis step of drug discovery. The web-based solution enables you to track and manage the status of any project compound within seconds. Capturing and sharing information in this way allows chemistry teams to stay connected without the need for resource-intensive progress meetings. It facilitates:
In each project dashboard, design tracking (Figure 1) provides a top-level, visual overview of the progress of ideas across all stages of your DMTA workflow. Design tickets can be simply dragged and dropped along the workflow and updates are observed by all users in real time. The contextual information stored within each ticket is fully configurable.
Figure 1: The design tracking level shows the status of every project idea with respect to the full DMTA workflow. Each design set holds a set of compounds and a wealth of accompanying data.
Compound tracking (Figure 2) displays the progress of all compounds that have been passed on from the design step and selected for synthesis. New compounds can be added by using a variety of embedded sketcher options and/or external drawing packages, uploading SMILES strings or SDF files, or transferring seamlessly from Torx Design™. Each new compound can be assigned with priorities to a specific chemist. This way, everyone in your group is clear on their own workload and this avoids any duplication of efforts.
Figure 2: The compound tracking layer shows the synthesis status of individual compounds. Visual alert bubbles highlight status changes such as ‘New’ or ‘Progressed’
The information fields held within each ticket can be configured to meet users’ exact needs, including physical and chemical properties of each compound and any synthesis requirements. The information held within fields can be edited at any stage and all updates are visible to others working on the project in real time. Visual alerts are used to highlight new updates in the compound tracking layer, to make it easy to monitor project progression. Email alerts can be set up to automatically inform chemists of assignments and other communications through comments and attachments. Compound status changes are referred to the design level ticket (Figure 3) and show observable synthesis progress in an instant.
Figure 3: Progress with synthesis is readily observed at the design level; for example design idea "Azaquinoline 4-Carboxamido Variants" depicts 7 synthesized compounds within a design set of 9 compounds, with a further 2 compounds previously made and archived.
Window views can be customized to display all relevant information. Tickets can be prioritized and filtered by key criteria including synthesis progress, compound type, priority and assigned owner. Each view can be bookmarked to ensure quick access at any time.
Torx Make supports secure information sharing with external partners. Permissions and access can be custom set to each organization. Collaboration owners can view design and compound tracking from the perspective of any invited external partner (Figure 4) to verify the visibility of designs, compounds and associated metadata, thus ensuring what is (and isn’t!) shared with each partner.
Figure 4: Design tracking level as viewed by the project owner (left) and an external partner (right). Users can control the level of information shared with all collaborators.
Pharmaceutical and biotechnology companies need to recognize if and where they are making progress, by knowing key information such as average DMTA cycle time or the time taken to meet a specific objective, which is often not easy to locate quickly. Changes made in Torx Make are tracked and can be exported as a holistic report. This information is extremely valuable and can be used to influence strategic decisions to streamline operations. Information added at the conclusion of the design process can be captured for posterity and contribute to corporate learning and ultimately reduced attrition.
Request an evaluation to see how Torx Make can be integrated into your small molecule discovery project.