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

## TL;DR

SLICE is a fast, user-friendly tool for generating virtual compound libraries using chemical logic and available building blocks to speed up drug discovery.

## Contribution

SLICE introduces a no-code graphical interface and high-speed engine for agile, targeted virtual library generation.

## Key findings

- SLICE generates 0.6–2.5 million compounds per hour using chemist-defined rules.
- The tool supports efficient lead generation through customizable chemical constraints and logic.
- SLICE enables rapid access to relevant regions of the chemical universe for drug discovery.

## Abstract

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.

The online version contains supplementary material available at 10.1186/s13321-025-01119-9.

We have developed a novel computational framework that enables the rapid, straightforward, and highly targeted generation of custom virtual libraries of synthesizable compounds. By providing prompt and precise access to the most appropriate regions of the chemical universe, our program substantially accelerates the drug discovery process.

The online version contains supplementary material available at 10.1186/s13321-025-01119-9.