3Discovery VIRTUAL LIBRARY

Reach new chemical space by screening LCC’s novel and high quality Ro4 lead-like library, which was designed thanks to our 3D-rich proprietary scaffolds.

3Discovery Virtual Library

Synthetic & Computational Expertise

 

ENUMERATION VIA 5 ROBUST CHEMICAL TRANSFORMATIONS

 

Enumeration Via 5 Robust Chemical Transformations


KEY DESIGN PARAMETERS

  • Quality
~Ro4 lead-like chemical space
>80% synthesis success rate
  • Diversity
Wide spread of sp2/sp3
character & MW
Diversity-controlled reagent selection
  • Novelty
Proprietary scaffold collection
SureChemBL novelty assessment

OVERVIEW OF LCC’S 3Discovery VIRTUAL LIBRARY

  • >1M lead-like compounds
  • MW = 370 (160 to 420)
  • TPSA = 70 (20 to 140)
  • PMI: Rod-like with some disc and spherical character
  • QED = 0.85 (0.2 to 1.0)
  • Fsp3 = 0,5 (0.1 to 1.0)
  • NPR vs PBF: 90% of the library above the cut-offs

NPR Heatmap

Want to explore 3Discovery?

LCC’s novel, diverse, Ro4 drug-like virtual library is ready for virtual screening, allowing you to push the chemical space limits. If you want to know more about 3Discovery, please get in touch. If you want to understand the value of partnering with us for Virtual Screening Projects, please visit our Parallel Synthesis webspage.