What information do I need to justify my drug discovery software renewal?
Justifying software renewal requires more than highlighting features; you need quantifiable ROI data that resonates with budget holders. Whether it’s…
To compare chemical structures, we can look at a number of 2D and 3D characteristics. In this paper, a group of 358 drugs with overlapping pharmacology were assessed for chemical similarity, using a new framework.
The method generates a chemical similarity score for new molecules based on a known set of molecules with a shared effect. For prediction of primary targets, the benefit of 3D over 2D was relatively small, but for prediction of off-targets, the added benefit was large.
Emmanuel R. Yera et al., J. Med. Chem. 2011, 54, 19, 6771–6785.
Justifying software renewal requires more than highlighting features; you need quantifiable ROI data that resonates with budget holders. Whether it’s…
Set up for success with hands-on training sessions We start with dedicated training sessions where you and your team get…
Nearly all computational methods in the CADD field depend on parameters whose values are derived from various types of experimental…