Focused On-demand Library for Gasdermin-A

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 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.

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 utilise our cutting-edge, exclusive workflow to develop 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.

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

Q96QA5

UPID:

GSDMA_HUMAN

Alternative names:

Gasdermin-1

Alternative UPACC:

Q96QA5; Q32MC5; Q86VE7; Q8N1M6

Background:

Gasdermin-A, also known as Gasdermin-1, plays a pivotal role in the body's defense mechanism against S.pyogenes infections. It acts as a sensor, detecting the presence of the pathogen and responding by undergoing cleavage to release its N-terminal moiety. This fragment then binds to cell membranes, forming pores that lead to pyroptosis, a form of programmed cell death. This process not only eliminates infected cells but also triggers an inflammatory response to prevent further bacterial dissemination.

Therapeutic significance:

Understanding the role of Gasdermin-A could open doors to potential therapeutic strategies. Its ability to induce pyroptosis in response to bacterial infection highlights its significance in immune defense and suggests avenues for developing treatments that could enhance or modulate this response to combat infectious diseases.