AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Rotatin

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse 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

Reaxense

upacc

Q86VV8

UPID:

RTTN_HUMAN

Alternative names:

-

Alternative UPACC:

Q86VV8; Q68CS9; Q6ZRL8; Q6ZTK3; Q86TG4; Q8N8N8; Q8TBQ4; Q96IN9; Q9UFJ4

Background:

Rotatin is a pivotal protein involved in the genetic cascade that governs left-right specification, playing a crucial role in maintaining a normal ciliary structure. It is essential for the correct asymmetric expression of key developmental genes such as NODAL, LEFTY, and PITX2.

Therapeutic significance:

Rotatin's mutation is linked to Microcephaly, short stature, and polymicrogyria with or without seizures, a condition characterized by brain surface irregularities and intellectual disabilities. Understanding Rotatin's role could unveil new therapeutic strategies for this and potentially other ciliopathies.

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