Focused On-demand Library for Squalene synthase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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 promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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

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

P37268

UPID:

FDFT_HUMAN

Alternative names:

FPP:FPP farnesyltransferase; Farnesyl-diphosphate farnesyltransferase; Farnesyl-diphosphate farnesyltransferase 1

Alternative UPACC:

P37268; B3KQ95; B4DJE5; B4DT56; B7Z1J3; Q96GT0

Background:

Squalene synthase, encoded by the gene with accession number P37268, plays a pivotal role in cholesterol biosynthesis. It catalyzes the first committed step in the sterol biosynthesis pathway, transforming farnesyl pyrophosphate into squalene. This enzyme operates through a two-step reaction, involving the formation of presqualene diphosphate and its subsequent conversion to squalene, a precursor for all sterols.

Therapeutic significance:

Squalene synthase deficiency, a disorder resulting from mutations in the squalene synthase gene, manifests as developmental delay, brain abnormalities, and abnormal cholesterol levels. Understanding the role of squalene synthase could open doors to potential therapeutic strategies for treating this rare genetic condition.