Focused On-demand Library for Glucosylceramide transporter ABCA12

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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.