Focused On-demand Library for Diacylglycerol O-acyltransferase 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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

O75907

UPID:

DGAT1_HUMAN

Alternative names:

ACAT-related gene product 1; Acyl-CoA retinol O-fatty-acyltransferase; Diglyceride acyltransferase

Alternative UPACC:

O75907; B2RWQ2; D3DWL6; Q96BB8

Background:

Diacylglycerol O-acyltransferase 1 (DGAT1) is pivotal in triacylglycerol synthesis, utilizing diacylglycerol and fatty acyl CoA. Predominantly found in the small intestine's epithelial cells, DGAT1 is crucial for dietary fat absorption. It also plays a significant role in liver for esterifying fatty acids and in mammary glands for milk fat production. Additionally, DGAT1 functions as a major acyl-CoA retinol acyltransferase in the skin, maintaining retinoid homeostasis.

Therapeutic significance:

DGAT1's involvement in Diarrhea 7, a protein-losing enteropathy type, underscores its clinical importance. Understanding DGAT1's role could unveil new therapeutic strategies for managing this life-threatening condition and potentially other fat absorption disorders.