Focused On-demand Library for L-aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by 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.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
Q9NRN7

UPID:
ADPPT_HUMAN

ALTERNATIVE NAMES:
4'-phosphopantetheinyl transferase; Alpha-aminoadipic semialdehyde dehydrogenase-phosphopantetheinyl transferase; LYS5 ortholog

ALTERNATIVE UPACC:
Q9NRN7; B2R6D1; B4DDW7; Q9C068; Q9P0Q3; Q9UG80; Q9Y389

BACKGROUND:
The enzyme L-aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase, with aliases such as Alpha-aminoadipic semialdehyde dehydrogenase-phosphopantetheinyl transferase, is integral to the post-translational modification process. It adeptly transfers the 4'-phosphopantetheine group from coenzyme A, in both its free thiol and acetyl thioester forms, to serine residues on various acceptor molecules, including key domains of FASN. This action is essential for the activation and proper functioning of critical enzyme complexes within biological systems.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of L-aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase could open doors to potential therapeutic strategies.

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