Compound Library Generation

Transforming raw chemical data into screening-ready assets is incredibly seamless with LigandScout XT’s robust ability to generate 3D multiconformational compound libraries directly from almost any standard molecular structure format. Whether researchers are downloading massive datasets in SMILES, SDF, or Mol2 formats from commercial compound providers, the platform's integrated conformation generation engine rapidly processes these 1D and 2D files. It calculates highly accurate, energetically favorable 3D conformers for every molecule, efficiently compiling them into highly optimized databases that serve as the foundation for ultra-fast, large-scale virtual screening.

When project needs extend beyond the boundaries of commercially available chemical space, LigandScout seamlessly pivots from database screening to de novo creation by incorporating a cutting-edge generative AI molecule builder based on the advanced REINVENT4 framework. This powerful reinforcement learning engine autonomously designs entirely novel, highly synthesizable chemotypes by actively "rewarding" newly generated molecules that perfectly satisfy the strict geometric and chemical constraints of your pharmacophore models. This modern leap into AI-driven drug design elegantly builds upon Inte:Ligand's deep, long-standing expertise in in silico combinatorial chemistry—a legacy originally pioneered by i:lib diverse.

As Inte:Ligand's historical compound library designer, i:lib diverse empowered medicinal chemists to construct massive, highly tailored virtual libraries through the controlled, systematic combination of molecular fragments and chemical scaffolds. Today, by uniting the foundational structural rigor of i:lib diverse with the unparalleled generative capabilities of REINVENT4 and the rapid 3D conversion of commercial databases, LigandScout provides researchers with a comprehensive, end-to-end ecosystem for both rapid library generation and boundless structural innovation.

Contact us for an evaluation of LigandScout XT !