Focused On-demand Library for Carbamoyl-phosphate synthase [ammonia], mitochondrial

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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P31327

UPID:

CPSM_HUMAN

Alternative names:

Carbamoyl-phosphate synthetase I

Alternative UPACC:

P31327; B7Z818; J3KQL0; O43774; Q53TL5; Q59HF8; Q7Z5I5

Background:

Carbamoyl-phosphate synthase [ammonia], mitochondrial, also known as Carbamoyl-phosphate synthetase I, plays a crucial role in the urea cycle. This enzyme is pivotal in removing excess ammonia from cells, a process essential for maintaining nitrogen balance in ureotelic animals.

Therapeutic significance:

Carbamoyl-phosphate synthetase I deficiency leads to severe hyperammonemia, presenting challenges from neonatal stages to late-onset conditions. Furthermore, CPS1 variants are linked to neonatal pulmonary hypertension, emphasizing the enzyme's role in nitric oxide synthesis. Understanding the enzyme's function could pave the way for innovative treatments for these conditions.