StarDrop Modules


3D ligand-based design – understand binding conformations to identify and optimise novel active compounds 

eSim3D™ supports your 3D ligand-based design efforts, providing intuitive workflows to:

  • Enable 3D design, even with little or no target structure information 
  • Find novel active compounds with 3D virtual screening against known actives 
  • Understand 3D SAR with industry-leading pose prediction 
  • Generate binding mode hypotheses by alignment of multiple known actives 
  • Complement structure-based compound design approaches with a ligand-centred perspective 

State-of-the-art molecular similarity

Based on surface-shape, electrostatics and directionally-sensitive hydrogen-bonding, the eSim method enables accurate surface-based comparison of molecules. This scaffold-independent method mimics a protein’s perspective of a ligand, improving the accuracy of pose prediction, virtual screening and multiple ligand alignment compared to other molecular similarity methods.


High-performance 3D virtual screening

Screen millions of compounds, direct from your desktop, in a matter of minutes. eSim’s virtual screening methods have been proven to achieve high enrichment compared to other market platforms. With 3D conformers pre-generated from our vendor library using ForceGen technology, you can screen large collections of purchasable compounds to quickly identify scaffold hops and novel actives.

Visit the virtual screening downloads section of our site to access prepared virtual screening collections for use in StarDrop.

Ligand alignment and pose prediction using eSim3D

Accurate pose prediction

Quickly identify the correct molecular alignments. Embedded with physically-meaningful underlying factors, eSim’s pose prediction capabilities have been shown to significantly outperform alternative methods, as proven in several published peer-reviewed benchmarking and validation studies. 


Multiple ligand alignment

Align multiple known active ligands to generate binding pose hypotheses. These ensembles can be used as targets for virtual screening and to improve our understanding of 3D structure-activity relationships to guide lead selection and optimisation.



Multiple ligand alignment and pose prediction

Discover our BioPharmics platform for more ligand- and structure-based design support.

Get more tips on how to use eSim3D with our handy tutorials.

Browse the scientific publications supporting eSim3D.

Interested in 3D ligand-based design?

Would you like to try the eSim3D module? Complete the form and a member of the team will get in touch to discuss your needs and get your trial set-up.