Focused On-demand Library for BDNF/NT-3 growth factors receptor

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q16620

UPID:

NTRK2_HUMAN

Alternative names:

GP145-TrkB; Neurotrophic tyrosine kinase receptor type 2; TrkB tyrosine kinase; Tropomyosin-related kinase B

Alternative UPACC:

Q16620; B1ANZ4; B4DFV9; Q16675; Q59GJ1; Q8WXJ5; Q8WXJ6; Q8WXJ7

Background:

The BDNF/NT-3 growth factors receptor, also known as Neurotrophic tyrosine kinase receptor type 2 or TrkB, plays a pivotal role in the development and maturation of the central and peripheral nervous systems. It regulates neuron survival, proliferation, migration, differentiation, and synapse formation and plasticity, primarily through its interaction with BDNF, NTF4, and to a lesser extent, NTF3. Upon ligand binding, TrkB undergoes homodimerization, autophosphorylation, and activation, engaging several downstream effectors that influence neuronal differentiation, growth, survival, and synaptic plasticity.

Therapeutic significance:

TrkB is implicated in Developmental and epileptic encephalopathy 58, characterized by severe early-onset epilepsies, and a disorder involving early-onset obesity, hyperphagia, and developmental delay. Understanding the role of TrkB could open doors to potential therapeutic strategies for these conditions.