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…
Abstract
Rapamycin, a well-known macrocyclic natural product with myriad biological activities, has been the subject of intense study since its first isolation and characterisation over five decades ago.
Rapamycin has been found to adopt a single conformation in the solid state (both when protein bound and uncomplexed) and exists as a mixture of two conformations in solution. Early work established that the major conformer in solution is the trans amide isomer but left the minor conformer mostly uncharacterised. Since that time, it has been widely accepted that the minor conformer of rapamycin is the cis amide, based solely on analogy to FK-506, another potent immunosuppressive compound with some shared key structural elements.
To address this long-standing and unresolved question, the solution structure of the minor conformer of rapamycin was investigated using a combination of NMR techniques and computational methods and determined to be a trans amide species with rotation about the ester linkage.
More publications to browse
What training and support can I expect as a StarDrop customer?
Set up for success with hands-on training sessions We start with dedicated training sessions where you and your team get…
Physical Parameter Estimation vs. Pure Machine-Learning for Drug Design
Nearly all computational methods in the CADD field depend on parameters whose values are derived from various types of experimental…
