Focused On-demand Library for Farnesyl pyrophosphate synthase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P14324

UPID:

FPPS_HUMAN

Alternative names:

(2E,6E)-farnesyl diphosphate synthase; Dimethylallyltranstransferase; Farnesyl diphosphate synthase; Geranyltranstransferase

Alternative UPACC:

P14324; D3DV91; E9PCI9; Q96G29

Background:

Farnesyl pyrophosphate synthase, also known as (2E,6E)-farnesyl diphosphate synthase, plays a pivotal role in isoprenoid biosynthesis. This enzyme catalyzes the formation of farnesyl diphosphate (FPP), a precursor for vital metabolites including sterols, dolichols, carotenoids, and ubiquinones, essential for cellular function and integrity. FPP is also a substrate for protein modifications such as farnesylation and geranylgeranylation, crucial for protein localization and function.

Therapeutic significance:

The enzyme's link to Porokeratosis 9, a disorder characterized by abnormal skin keratinization leading to neoplasms, underscores its therapeutic significance. Targeting Farnesyl pyrophosphate synthase could offer novel treatment avenues for skin disorders and potentially inhibit the progression to cutaneous neoplasms.