Focused On-demand Library for Glucosylceramide transporter ABCA12

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 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

Q86UK0

UPID:

ABCAC_HUMAN

Alternative names:

ATP-binding cassette sub-family A member 12; ATP-binding cassette transporter 12

Alternative UPACC:

Q86UK0; Q53QE2; Q53S55; Q8IZW6; Q96JT3; Q9Y4M5

Background:

The Glucosylceramide transporter ABCA12, also known as ATP-binding cassette sub-family A member 12, plays a crucial role in skin barrier function. It transports lipids to the keratinocyte periphery, forming lipid lamellae in the stratum corneum, essential for protecting against environmental damage. Additionally, ABCA12 regulates desquamation, keratinocyte differentiation, and cellular cholesterol homeostasis.

Therapeutic significance:

Mutations in ABCA12 are linked to congenital ichthyosis, including lamellar ichthyosis and harlequin ichthyosis, characterized by severe skin abnormalities. Understanding ABCA12's function could lead to novel treatments for these debilitating skin disorders, offering hope for affected individuals.