Focused On-demand Library for Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q9GZU7

UPID:

CTDS1_HUMAN

Alternative names:

Nuclear LIM interactor-interacting factor 3; Small C-terminal domain phosphatase 1

Alternative UPACC:

Q9GZU7; C9IYG0; Q7Z5Q3; Q7Z5Q4

Background:

Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1, also known as Nuclear LIM interactor-interacting factor 3 and Small C-terminal domain phosphatase 1, plays a crucial role in the regulation of gene expression. It preferentially catalyzes the dephosphorylation of 'Ser-5' within the C-terminal domain of POLR2A, impacting RNA polymerase II transcription by potentially controlling the transition from initiation to elongation.

Therapeutic significance:

Understanding the role of Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 could open doors to potential therapeutic strategies.