Focused On-demand Library for Transcription activator BRG1

Focused On-demand Libraries - Reaxense 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 our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening 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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P51532

UPID:

SMCA4_HUMAN

Alternative names:

ATP-dependent helicase SMARCA4; BRG1-associated factor 190A; Mitotic growth and transcription activator; Protein BRG-1; Protein brahma homolog 1; SNF2-beta; SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4

Alternative UPACC:

P51532; B1A8Z4; B1A8Z5; B1A8Z6; B1A8Z7; E9PBR8; O95052; Q9HBD3

Background:

Transcription activator BRG1, also known as ATP-dependent helicase SMARCA4, plays a pivotal role in chromatin remodeling, influencing transcriptional activation and repression of select genes. It is a key component of SWI/SNF chromatin remodeling complexes, altering DNA-histone contacts within a nucleosome in an ATP-dependent manner. SMARCA4 is crucial for the transition from proliferating neural stem/progenitor cells to postmitotic neurons, indicating its significant role in neural development.

Therapeutic significance:

SMARCA4's involvement in Rhabdoid tumor predisposition syndrome 2 and Coffin-Siris syndrome 4 highlights its potential as a therapeutic target. Understanding the role of Transcription activator BRG1 could open doors to potential therapeutic strategies for these conditions, offering hope for treatments targeting the underlying genetic causes.