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.
The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.
The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.
We use our state-of-the-art dedicated workflow for designing focused libraries.
Fig. 1. The sreening 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.
Several key aspects differentiate our library:
partner
Reaxense
upacc
Q99593
UPID:
TBX5_HUMAN
Alternative names:
-
Alternative UPACC:
Q99593; A6ND77; O15301; Q96TB0; Q9Y4I2
Background:
T-box transcription factor TBX5 plays a pivotal role in heart development and limb pattern formation, binding to the core DNA motif of NPPA promoter to regulate gene transcription. Its involvement in critical developmental pathways underscores its importance in cellular biology and embryogenesis.
Therapeutic significance:
The mutation of TBX5 is directly linked to Holt-Oram syndrome, a developmental disorder affecting the heart and upper limbs. This connection highlights the protein's potential as a target for therapeutic intervention, offering hope for treatments that could correct or mitigate the genetic anomalies causing this syndrome.