Focused On-demand Library for Mothers against decapentaplegic homolog 5

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 high-tech, dedicated method is applied to construct targeted libraries.

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

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

Reaxense

upacc

Q99717

UPID:

SMAD5_HUMAN

Alternative names:

JV5-1; SMAD family member 5

Alternative UPACC:

Q99717; O14688; Q15798; Q9UQA1

Background:

Mothers against decapentaplegic homolog 5 (SMAD5), also known as JV5-1, is a pivotal transcriptional regulator involved in a myriad of cellular processes such as embryonic development, cell differentiation, angiogenesis, and tissue homeostasis. It is activated upon BMP ligand binding, leading to its phosphorylation by type I BMP receptors. This activation facilitates the formation of a heteromeric complex with SMAD4, which then translocates to the nucleus to function as a transcription factor. Additionally, non-phosphorylated SMAD5 plays a crucial role in energy metabolism by promoting mitochondrial respiration and glycolysis, interacting with hexokinase 1/HK1 to accelerate glycolysis.

Therapeutic significance:

Understanding the role of Mothers against decapentaplegic homolog 5 could open doors to potential therapeutic strategies.