How can I model large molecules like macrocycles?
What comprises large molecules? When we talk about “large molecules,” we often think of biologics like monoclonal antibodies, proteins, and…
What comprises large molecules? When we talk about “large molecules,” we often think of biologics like monoclonal antibodies, proteins, and…
How number of users affect drug discovery software costs The number of people who need access to the platform is…
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. Enamine’s commercially available screening…
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. MolPort’s commercially available screening…
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. eMolecules‘ commercially available screening…
When exploring chemistry space around a known hit or lead, you can use 3D virtual screening to identify new compounds…
One of the applications of the Surflex eSim3D technology is the ability to simultaneously align multiple ligands to generate a…
This worked example uses StarDrop’s Surflex eSim3D module to assess a small library of compounds for their similarity to known Heat Shock Protein 90 (HSP90) ligands. ideo archive.
In this webinar, we demonstrate intuitive workflows for 3D ligand-based drug design
Innovative predictive methods support virtual screening and compound design in the absence of 3D structure data.
In this webinar, we present eSim3D, a novel ligand-based drug design approach based on electrostatic-field and surface-shape similarity coupled with unique conformational search capabilities, offering unprecedented accuracy and performance.
Using the DUD-E+ benchmark, we explore the impact of using a single protein pocket or ligand for virtual screening compared with using ensembles of alternative pockets, ligands, and sets thereof.
We introduce a new method for rapid computation of 3D molecular similarity that combines electrostatic field comparison with comparison of molecular surface-shape and directional hydrogen-bonding preferences (called “eSim”).