Discovery projects are often faced with limited protein structure information, making structure-based drug design impossible. Ligand-based methods provide a valuable alternative to allow you to identify new leads and scaffold hop, understand the physical basis of your structure-activity relationships and guide lead optimisation.
Join Drs Ajay Jain and Ann Cleves as they discuss the eSim molecular similarity method, a ligand-based drug design approach. eSim considers surface-shape, electrostatics, and directionally sensitive hydrogen-bonding when comparing two molecules.
Watch, as they share:
ForceGen is both faster and more accurate than the best of all tested methods on a very large, independently curated benchmark of 2859 PDB ligands. In this study, the primary results are on macrocycles, including results for 431 unique examples from four separate benchmarks.
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”).
When exploring chemistry space around a known hit or lead, you can use 3D virtual screening to identify new compounds…
