Focused On-demand Library for Protein-cysteine N-palmitoyltransferase HHAT

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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 distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q5VTY9

UPID:

HHAT_HUMAN

Alternative names:

Hedgehog acyltransferase; Melanoma antigen recognized by T-cells 2; Skinny hedgehog protein 1

Alternative UPACC:

Q5VTY9; B7Z4D5; B7Z5I1; B7Z868; B7ZA75; D3DT91; F5H444; Q17RZ7; Q4G0K3; Q5CZ95; Q5TGI2; Q9NVH9; Q9Y3N8

Background:

Protein-cysteine N-palmitoyltransferase HHAT, also known as Hedgehog acyltransferase, plays a pivotal role in embryonic development and testicular organogenesis through its enzymatic activity. It catalyzes the N-terminal palmitoylation of SHH and DHH, essential for Hedgehog signaling, a pathway critical for cell differentiation and tissue development.

Therapeutic significance:

Given its crucial role in Hedgehog signaling, HHAT's dysfunction is linked to Nivelon-Nivelon-Mabille syndrome, characterized by microcephaly, skeletal dysplasia, and gonadal dysgenesis. Targeting HHAT could offer novel therapeutic avenues for treating this syndrome and potentially other developmental disorders.