Treffer: SLICE (SMARTS and Logic In ChEmistry): fast generation of molecules using advanced chemical synthesis logic and modern coding style.

While virtual libraries of synthetically accessible compounds have exploded in size to many billions, our capacity to extract valuable drug leads from these vast databases remains limited by computational resources. To overcome this, we developed SLICE SMARTS and Logic In ChEmistry), a powerful new tool designed for the agile exploration of massive chemical spaces. SLICE enables the fast, "à la carte" generation of virtual compound libraries through chemist-defined reaction chemistries and readily available building blocks. Its user-friendly, no-code graphical interface, the SLICE Designer, allows chemists to easily define SMARTS patterns, configure atom and bond properties, and establish chemical constraints and logic. The resulting XML files are then fed into the SLICE Engine, which generates diverse virtual libraries from specified building blocks at speeds of 0.6-2.5 million compounds per hour. SLICE provides the agility and performance needed to support efficient lead generation within discovery workflows.
(© 2025. This is a U.S. Government work and not under copyright protection in the US; foreign copyright protection may apply.)

Declarations. Ethics approval and consent to participate: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. Competing interests: The authors declare no competing interests. Availability and requirements: Project name: SLICE Engine. Project home page: https://github.com/tarasovan/SLICE-public/tree/main/slice-engine . Operating system: Platform-independent. Programming language: Java. Other requirements: No other requirements are needed beyond a Java Runtime Environment (JRE 8 or higher). Dependencies: Apache Commons (CLI/IO/Math/Lang), Guava, BEAM, JNI-InChI, JAMA, Vecmath, ANTLR 4, univocity-parsers, jopt-simple, Gson. License: MIT license. Any restriction to use by non-academics: none.