Focused On-demand Library for Mothers against decapentaplegic homolog 4

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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 sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q13485

UPID:

SMAD4_HUMAN

Alternative names:

Deletion target in pancreatic carcinoma 4; SMAD family member 4

Alternative UPACC:

Q13485; A8K405

Background:

Mothers against decapentaplegic homolog 4 (SMAD4) plays a pivotal role in muscle physiology, balancing atrophy and hypertrophy through its interactions with MSTN and BMP pathways. It acts as a coactivator in TGF-beta signaling, essential for cellular processes. SMAD4's involvement in the SMAD2/3-SMAD4 complex and its binding to DNA highlight its critical function in transcriptional regulation.

Therapeutic significance:

SMAD4's association with various diseases, including Pancreatic cancer, Juvenile polyposis syndrome, and Colorectal cancer, underscores its potential as a therapeutic target. Understanding SMAD4's role could open doors to novel strategies for treating these malignancies, emphasizing the importance of research in this area.