Author - mestrelab

A successful collaboration with Novartis on automated analysis of ligand-observed 1H-19F NMR binding data for fragment based lead generation

Several groups in Novartis use NMR binding assays to find and validate hits during the early stages of drug discovery. They use ligand-observed NMR experiments such as STD, T1ρ, and CPMG to identify library compounds that interact with a target protein. Until a few years ago, the analysis of a high number of complex spectra was performed largely manually and therefore represented a limiting step in hit generation campaigns.

Carnegie Mellon University and Mspin

Three tetranortriterpenoids were isolated as hemiacetals (the C-23 epimeric xylorumphiins M− O (4−6 )), which could not be purified due to the equilibration of the hemiacetal epimers in solution, hence giving complex spectra. In order to enable purification, compounds were acetylated and the R and S epimers could be separated. However, for these C-23 epimers, use of standard NOESY and ROESY techniques did not permit their differentiation, due to long distances between H-23 and protons from the main skeleton.

Automating data delivery and databasing – Case Study

A top Pharma Company with 200 discovery and development chemists and Circa 100,000 sample per annum (Third party ELNs:Biovia, IDBS) with an In-house developed, long standing tool for data delivery to chemists (upkeep – maintenance/bug fixing a challenge), needs simplify access of all chemists to their analytical data, review of the data and re-storage and to enhance the use of analytical data and avoid work repetition through lack of awareness or visibility of previous work.

Department of Chemistry – University of Wisconsin-Madison

“In general the students also really appreciate that once the program is installed they will be able to use it not just for one semester but throughout the rest of their studies, including research, and for different classes. This saves them time of re-learning the basic usage when working on new assignments (after organic they should have a fairly solid base).” Dr. Heike Hofstetter – Asst Dir NMR Lab – Department of Chemistry – University of Wisconsin-Madison


Our workflow now is indeed more rapid and effective, we have now a full and complete control of our compound database. Since Mbook is web based it is really easy to access to it from everywhere, either when we are working in the lab or being busy in a meeting. Talking in terms of productivity we decided to go further and equipped each fumehood with a tablet, hence Mbook is now used on a real time base.