Hit Triage helps chemists assess the quality of hits and decide which compounds should make it to the next stage.
npm install @datagrok/hit-triageThe Hit Triage package is a powerful tool designed for molecule analysis and campaign management within the Datagrok environment. It consists of two applications: Hit Triage and Hit Design.
- The Hit Triage application is designed for molecule analysis and filtering. It allows users to upload a dataset, filter it, calculate molecular properties, submit the results to any chosen function or query and share campaigns between users. More about Hit Triage can be found here.
- The Hit Design application is similar in terms of campaign management, but instead of uploading a dataset, users can sketch molecules, calculate molecular properties, filter and organize them in stages. More about Hit Design can be found here.