Focused On-demand Library for Death-associated protein kinase 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 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 utilise our cutting-edge, exclusive workflow to develop focused 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

P53355

UPID:

DAPK1_HUMAN

Alternative names:

Alternative UPACC:

P53355; B7ZLD2; B7ZLE7; Q14CQ7; Q1W5W0; Q68CP8; Q6ZRZ3; Q9BTL8

Background:

Death-associated protein kinase 1 (DAPK1) is a calcium/calmodulin-dependent serine/threonine kinase with a pivotal role in cellular signaling pathways, including cell survival, apoptosis, and autophagy. It influences various cellular processes through phosphorylation of targets like PIN1, TPM1, STX1A, PRKD1, BECN1, TSC2, RPS6, MYL9, and DAPK3. DAPK1's involvement in amplifying NMDA receptor signaling in cerebral ischemia highlights its critical function in neuronal death.

Therapeutic significance:

Understanding the role of Death-associated protein kinase 1 could open doors to potential therapeutic strategies, especially in conditions related to apoptosis and autophagy.