StarDrop Modules

Surflex eSim3D

3D ligand-based design – understand binding conformations to identify and optimise novel active compounds 
Surflex 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 design approaches with a ligand-centred perspective 

Explore Surflex eSim3D

Surflex eSim3D provides you with access to industry-leading 3D ligand-based design methods through a highly user-friendly interfaceIt compares compounds based on similarities in molecular shape, electrostatic fields and directional hydrogen-bonding preferences (eSim), using ensembles of 3D conformations generated using the fast and rigorous ForceGen algorithm. 

eSim 3D Webinar

Using methods developed by technology partner BioPharmics LLC, Surflex eSim3D offers unprecedented accuracy, robustness and performance for your 3D ligand-based design work, as demonstrated in rigorous peer-reviewed benchmarks [1, 2, 3]. 

[1] Cleves et al. J. Comput.-Aided Mol. Des. (2019) 33(10) pp. 865-886 

[2] Cleves et al. J. Chem. Inf. Model. (2020) 60(9) pp. 4296-4310 

[3] Cleves and Jain J. Comput.-Aided Mol. Des. (2017) 31(5) pp. 419-439 

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With its comprehensive suite of integrated software, StarDrop™ delivers best-in-class in silico technologies within a highly visual and user-friendly interface. StarDrop™ enables a seamless flow from the latest data through predictive modelling to decision-making regarding the next round of synthesis and research, improving the speed, efficiency, and productivity of the discovery process.

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