Focused On-demand Library for Chitinase-3-like protein 1

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.

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.

Our top-notch dedicated system is used to design specialised 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

P36222

UPID:

CH3L1_HUMAN

Alternative names:

39 kDa synovial protein; Cartilage glycoprotein 39; YKL-40

Alternative UPACC:

P36222; B2R7B0; P30923; Q8IVA4; Q96HI7

Background:

Chitinase-3-like protein 1, known by alternative names such as 39 kDa synovial protein, Cartilage glycoprotein 39, and YKL-40, plays a pivotal role in the body's response to environmental changes. This carbohydrate-binding lectin, while lacking chitinase activity, is instrumental in tissue remodeling, inflammatory responses, and facilitating bacterial invasion into colonic mucosa.

Therapeutic significance:

The protein's involvement in diseases like Asthma-related traits 7 and Schizophrenia highlights its potential as a target for therapeutic intervention. Understanding the role of Chitinase-3-like protein 1 could open doors to potential therapeutic strategies, especially in managing inflammatory and psychotic disorders.