REALISIS: a medicinal chemistry-oriented reagent selection, library design, and profiling platform

Area of Science:

• Computational Chemistry
• Drug Discovery
• Cheminformatics

Background:

• Designing chemical libraries is a time-consuming process for medicinal chemists.
• Existing tools may not fully integrate the necessary functionalities for efficient library design.

Purpose of the Study:

• To introduce REALISIS, a software system for reagent selection, library design, and profiling.
• To streamline the workflow of bench and medicinal chemists.
• To reduce the time required for combinatorial and non-combinatorial library design.

Main Methods:

• REALISIS is a portable, component-based software system.
• It features a comprehensive graphical user interface.
• The system comprises four modules: reagent searching, reagent filtering, library enumeration, and library profiling.

Main Results:

• REALISIS provides rapid, integrated functionalities for reagent retrieval, filtering, product enumeration, and library profiling.
• Each module offers specific functionalities and diverse filtering/profiling mechanisms.
• The software integrates the entire process of reagent selection, library design, and profiling.

Conclusions:

• REALISIS significantly accelerates the design of chemical libraries.
• The software enhances the efficiency of medicinal and bench chemists.
• It offers a comprehensive solution for key aspects of library development.