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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
O43526

UPID:
KCNQ2_HUMAN

ALTERNATIVE NAMES:
KQT-like 2; Neuroblastoma-specific potassium channel subunit alpha KvLQT2; Voltage-gated potassium channel subunit Kv7.2

ALTERNATIVE UPACC:
O43526; O43796; O75580; O95845; Q4VXP4; Q4VXR6; Q5VYT8; Q96J59; Q99454

BACKGROUND:
The protein Kv7.2, alternatively named KQT-like 2 or Voltage-gated potassium channel subunit Kv7.2, associates with KCNQ3 to form a channel essential for the M-current. This current is vital for modulating neuronal excitability and is sensitive to pharmacological agents like XE991 and the anticonvulsant retigabine.

THERAPEUTIC SIGNIFICANCE:
Involvement of Kv7.2 in disorders such as benign familial neonatal seizures 1 and developmental and epileptic encephalopathy 7 highlights its therapeutic potential. Targeting Kv7.2 could offer new avenues for managing epilepsy and related neurological conditions.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.