Focused On-demand Library for Toll-like receptor 5

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our high-tech, dedicated method is applied to construct targeted 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

O60602

UPID:

TLR5_HUMAN

Alternative names:

Toll/interleukin-1 receptor-like protein 3

Alternative UPACC:

O60602; B1AZ05; B3Y633; B9VJ63; D1CS80; D3DTB8; O15456; Q32MI2; Q32MI3

Background:

Toll-like receptor 5 (TLR5), also known as Toll/interleukin-1 receptor-like protein 3, is a pattern recognition receptor (PRR) that plays a pivotal role in the activation of innate immunity and inflammatory response. It recognizes pathogen-associated molecular patterns (PAMPs) and microbe-associated molecular patterns (MAMPs), leading to NF-kappa-B activation, cytokine secretion, and induction of the inflammatory response. TLR5's interaction with bacterial flagellins and its significant role in gut microbiota composition underscore its importance in host-pathogen interactions.

Therapeutic significance:

Given its crucial role in immune response and inflammation, Toll-like receptor 5 is implicated in systemic lupus erythematosus 1, a complex autoimmune disorder. Understanding the role of Toll-like receptor 5 could open doors to potential therapeutic strategies for managing autoimmune diseases and enhancing immune system regulation.