Today, it is increasingly recognized that more and more unmet medical needs may be met by tackling the undruggable targets in the realm of drug discovery. Along with other novel approaches, allostery has shown its potential to open another window for drug developers to broaden and diversify the drug space. Allostery is an inherent property of biomacromolecules in which topographically distinct binding sites within a protein are functionally coupled. Allosteric modulation of proteins enables exquisite control over a number of biological processes, presenting itself as a unique solution for drug developers to aim at undruggable targets. Furthermore, recent allosteric drugs, both approved and those still in clinical development stages, have simply demonstrated allostery as a proven drug discovery approach. NUTSEHLL is a suite of AI-based tools built upon a deep understanding of allosteric mechanism since 2013, when the enriched allosteric database was established around 2009. Currently, this well-established technology platform, in particular, the work flow know-how(SMA,PMA and PPA)enable to implement a complete compound discovery process from identification of the potential allosteric site, and all the way through to hit and lead molecule discovery, in conjunction with a strong medicinal chemistry capability. Thus far, NUTSHELL has been generating its own pipeline as well as enabling other academic and industry collaborators to develop allosteric drug. With our NUTSHELL proprietary platform and its early stage yet fast evolving allosteric based pipelines, NUTSHELL biotech is now becoming an oncology focused and novel target centered company and pioneering in allosteric drug discovery.


Allosteric Activator/Inhibitor
Statistical Mechanics Allostery (SMA) : Computational identification of allosteric targets
Our SMA technology enables us to compute the energy of all protein residues and an extended harmonic oscillator model can provide possible clues of “communication” among the residues. This cutting-edge technology, in junction with optimized computing algorithms, makes the allosteric pocket not only predictable but also decodable. Notably, we can dissect the nature of allosteric modulation and discover whether binding molecules behave as activators or inhibitors. On the other hand, our AI-based fingerprints extracted and learned from the curated allosteric database to enhance the accuracy of prediction. Our enriched and diversified small molecule library enable us to perform virtual screens. The biochemical and biophysical assays lead us to validated hits. Lastly, the medicinal chemistry, along with molecule design and in vivo pharmacology, results in the drug candidates.

Drug Resistance
Patient Mutation Allostery (PMA) : Decoding mutations to minimize drug resistance
Drug resistance often takes place after treatment. PMA starts from tissue samples collected from hospitals and institutions. This comprehensive analysis provides the mutation mapping for both treated and untreated patients. These mutations can be located at ortho- and allosteric sites on the protein. Since mutations that lead to drug resistance often take place on the orthosite, our allosteric approach becomes important in minimizing this negative effect. Furthermore, our allosteric approach offers more possibilities in combination therapy.

PPI modulation
Protein Protein Allostery (PPA) : Discovering allosteric drug targets in PPIs
Protein Protein Interactions (PPI) are becoming more important as a drug target. The interface between two proteins usually limits the possible drug action due to their flexibility and the size of the contacts. The allosteric site on either protein, when identified, could change the interface of the proteins as a disruptor or a glue. Our core technology, PPA, enables us to handle a large number of residues with the size of two or even three proteins, which are usually not achievable when applied by conventional molecular dynamics. While PPIs are sometimes referred to as undruggable targets, the current technology can suggest potential allosteric pockets and identify the nature of allosteric modulation for PPIs with a high success rate.

Current Pipeline

With Nutshell proprietary allosteric platform, we are developing the pipeline of small molecules that target a range of protein families in cancer.

Our Lab


Our Values

We believe that our people and culture are our greatest assets.
Innovation: We strive to be curious, inspired and think out of the box.
Teamwork: We hail from diverse backgrounds, different expertise, and deliver our promise to putting the team above self.
Humility: We aim to be open-minded and to learn from others.

Contact Us

  • Location 1 (Computational drug design lab)
  • Room 26K & Room 16I, No.768 Xietu Rd. Huangpu district, Shanghai, China
  • +86 51061769
  • Location 2 (Drug discovery lab)
  • Room 6107, No.338 Jialilue Rd. Pudong district, Shanghai, China
  • +86 51061769