Focused On-demand Library for Transcription activator BRG1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.