Making "real" molecules in virtual space

Area of Science:

• Computational chemistry
• cheminformatics

Background:

• Virtual synthesis tools often require manual intervention for reactant selection and product filtering.
• Expertise-intensive tasks in virtual synthesis are typically concentrated in the compound library design phase.

Purpose of the Study:

• To automate the virtual synthesis process by shifting expertise from compound library design to reaction library design.
• To develop a software tool capable of generating synthetically feasible compound libraries with reduced manual effort.

Main Methods:

• Developing an in silico reaction library containing preparative transformations.
• Incorporating generic transformation schemes and specific rules for chemo-, regio-, and stereoselectivity.
• Designing reaction definitions to handle diverse starting compounds and reaction conditions.

Main Results:

• Successful creation of an in silico reaction library with well-defined reaction rules.
• Demonstration of a software tool's ability to automate virtual synthesis.
• Generation of synthetically feasible compound libraries with minimal manual input during enumeration.

Conclusions:

• Automating virtual synthesis is achievable by focusing on robust reaction library design.
• The developed approach significantly reduces the manual effort required in the enumeration phase.
• This method enhances the efficiency of generating compound libraries for chemical research.