Integrated design environment: A multi-use platform for design idea capture, evaluation, and tracking in medicinal chemistry.

An integrated design environment (IDE) has been developed that allows the capture of design ideas, virtual compounds, and design hypotheses for medicinal chemistry projects. Specific consideration for rational molecular design, including design strategy and tactics, as well as comparator reference compounds have been incorporated to more easily convey the proposed design idea. A hierarchical tree architecture and customizable layouts allow for facile browsing across multiple programs and rapid examination of both ongoing and newly designed virtual compounds enabling centralized team discussions to ensure the most efficient prosecution of a queue of these target compounds. Additionally, a "whiteboard" module was incorporated for the rapid evaluation of virtual compounds against a suite of computational models enabling real-time design and triage. Finally, aggregation of cross-project design data enables broader analyses that can indicate portfolio-wide design challenges.

Project-focused activity and knowledge tracker: a unified data analysis, collaboration, and workflow tool for medicinal chemistry project teams.

Advances in the field of drug discovery have brought an explosion in the quantity of data available to medicinal chemists and other project team members. New strategies and systems are needed to help these scientists to efficiently gather, organize, analyze, annotate, and share data about potential new drug molecules of interest to their project teams. Herein we describe a suite of integrated services and end-user applications that facilitate these activities throughout the medicinal chemistry design cycle. The Automated Data Presentation (ADP) and Virtual Compound Profiler (VCP) processes automate the gathering, organization, and storage of real and virtual molecules, respectively, and associated data. The Project-Focused Activity and Knowledge Tracker (PFAKT) provides a unified data analysis and collaboration environment, enhancing decision-making, improving team communication, and increasing efficiency.