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After our two first webinars we had so far in 2017 about “Automated phase correction in NMR analysis” and “Implementation of Mnova NMR in the educational environment”, we were pleased to have our colleague Dr. Chen Peng talking about fragment-based drug discovery data analysis on April 20.





NMR binding assays are routinely applied to find hits and do validation during early stages of drug discovery, particularly for fragment-based lead generation. Previously, the analysis of a high number of complex spectra has been performed manually, and therefore represents a rate-limiting step in lead generation campaigns. In order to achieve higher throughput, assessment of larger libraries and shorter turn-around times, we have collaborated with several companies and developed software tools within the Mnova platform to provide a whole solution to the data processing and management involved in every stage of the workflow:

  • Quality control, solubility testing, and database management of library compounds.
  • Pooling of mixtures with least peak overlap for sample preparation.
  • Batch analysis and reporting of ligand-observed screening spectra (1H or 19F).
  • Processing and analysis of 2D chemical shift perturbation spectra and KD fitting.

About the speaker




Dr. Chen Peng is Vice President of Business Development for US and China since he joined MESTRELAB RESEARCH in May 2008. He was born in China in 1967, and got his B.Sc. in Organometallic Chemistry from Wuhan University in 1987.

Chen obtained his PhD from the Shanghai Institute of Organic Chemistry with a thesis work on computer-assisted structure elucidation for organic compounds and natural products using 1D and 2D NMR data.


He did his post-doctoral research work in Prof Geoffrey Bodenhausen’s group in the National High Magnetic Field Laboratory in 1994-1996.

Between 1996 to 1998, he worked as the main developer of NMR-SAMS, the first commercial software product for structure elucidation, in Spectrum Research.

From 1998 to 2005, he worked as a senior software product developer for Felix in Molecular Simulation Inc (Accelrys).

From 2005 to 2008, he worked as a senior software developer and product manager for NMR related tools in the KnowItAll software package of Bio-Rad Informatics.

Since his tenure in Mestrelab, Chen enjoys traveling between states and countries to present Mnova to universities and companies onsite or at trade shows. He also brings back custom requirements and development projects to the Development Team. Occasionally he jumps on writing Mnova scripts for customers with special needs, and a few of those scripts were further developed to Mnova plugins such as Mnova Screen.

Selected publications

1. “Fast and Efficient Fragment-Based Lead Generation by Fully Automated Processing and Analysis of Ligand-Observed NMR Binding Data”.

Chen Peng, Alexandra Frommlet, Manuel Perez, Carlos Cobas, Anke Blechschmidt, Santiago Dominguez, and Andreas Lingel. J. Med. Chem., 2016, 59 (7), 3303–3310.

2. “Automated Evaluation of Chemical Shift Perturbation Spectra: New Approaches to Quantitative Analysis of Receptor-Ligand Interaction NMR Spectra”.

Chen Peng, Steve Unger, Fabian Filipp, Michael Sattler, Sandor Szalma, J. Biomol. NMR, 2004, 29, 491-504.

3. “Computer-Assisted Structure Elucidation: Application of CISOC-SES to the Resonance Assignment and Structure Elucidation of Betulinic Acid”.

Chen Peng, Geoffrey Bodenhausen, Shengxiang Qiu, Harry H. S. Fong, Norman R. Farnsworth, Shengang Yuan, and Chongzhi Zheng. Magnetic Resonance in Chemistry, 1998: 36, 267.

Last modified: April 24, 2017 by Enrique Sánchez