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<p>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.</p>

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

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年12月9日

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  • Stefi Nouleho Ilemo,
  • Victorien Delannée,
  • Olga Grushin,
  • Philip Judson,
  • Hitesh Patel,
  • Marc C. Nicklaus,
  • Nadya I. Tarasova

摘要

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.