Focused On-demand Library for Serine/threonine-protein kinase D1

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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 for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q15139

UPID:

KPCD1_HUMAN

Alternative names:

Protein kinase C mu type; Protein kinase D; nPKC-D1; nPKC-mu

Alternative UPACC:

Q15139; A6NL64; B2RAF6

Background:

Serine/threonine-protein kinase D1, also known as Protein kinase C mu type, plays a pivotal role in various cellular processes. It converts transient diacylglycerol signals into prolonged physiological effects, influencing MAPK8/JNK1 and Ras signaling, Golgi membrane integrity, cell survival, migration, differentiation, proliferation, cardiac hypertrophy, angiogenesis, apoptosis, and inflammatory responses. This protein's ability to phosphorylate the epidermal growth factor receptor and regulate integrin recycling underscores its multifaceted role in cellular signaling pathways.

Therapeutic significance:

Given its involvement in congenital heart defects and ectodermal dysplasia, Serine/threonine-protein kinase D1 represents a promising target for therapeutic intervention. Understanding the role of this kinase could open doors to potential therapeutic strategies, offering hope for patients suffering from these complex conditions.