Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


Our high-tech, dedicated method is applied to construct targeted libraries.


 

Fig. 1. The screening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
O43435

UPID:
TBX1_HUMAN

ALTERNATIVE NAMES:
Testis-specific T-box protein

ALTERNATIVE UPACC:
O43435; C6G493; C6G494; O43436; Q96RJ2

BACKGROUND:
The T-box transcription factor TBX1 plays a crucial role in the development of the cardiovascular system and craniofacial muscles, acting through specific DNA binding and interaction with other transcription factors like NKX2-5. It is instrumental in the embryonic development of the pharyngeal arches, thymus, and parathyroid glands, highlighting its significance in early human development.

THERAPEUTIC SIGNIFICANCE:
Given TBX1's involvement in critical developmental processes, mutations affecting this gene are associated with severe congenital conditions such as DiGeorge syndrome, Velocardiofacial syndrome, and various heart malformations. The exploration of TBX1's function and its pathways could lead to novel therapeutic interventions for these genetic disorders, offering hope for affected individuals.

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