Focused On-demand Library for Alpha-amylase 1B

Details

Focused On-demand Libraries - Receptor.AI 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 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 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
P0DTE7

UPID:
AMY1B_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P0DTE7; A6NJS5; A8K8H6; P04745; Q13763; Q5T083

BACKGROUND:
Alpha-amylase 1B plays an essential role in the enzymatic process that initiates starch digestion in humans. By catalyzing the hydrolysis of internal alpha-D-glucosidic bonds in starch molecules, it produces a variety of smaller sugars and oligosaccharides. This action is critical for the efficient breakdown and absorption of dietary carbohydrates, highlighting the enzyme's importance in human nutrition and metabolism.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Alpha-amylase 1B could open doors to potential therapeutic strategies. As a key enzyme in carbohydrate digestion, targeting Alpha-amylase 1B could lead to innovative treatments for conditions related to carbohydrate metabolism. Investigating its mechanisms and interactions could unveil new therapeutic targets for enhancing or regulating digestive efficiency.

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