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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our high-tech, dedicated method is applied to construct 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

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.