Focused On-demand Library for Voltage-dependent anion-selective channel protein 1

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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P21796

UPID:

VDAC1_HUMAN

Alternative names:

Outer mitochondrial membrane protein porin 1; Plasmalemmal porin; Porin 31HL; Porin 31HM

Alternative UPACC:

P21796; B3KVK4; D3DQ93; Q5FVE7; Q9UIQ5; Q9UPL0

Background:

Voltage-dependent anion-selective channel protein 1 (VDAC1) serves as a fundamental gateway through the mitochondrial and plasma membranes, facilitating the diffusion of small hydrophilic molecules. It plays a pivotal role in cell volume regulation, apoptosis, and mitochondrial dynamics, including mitophagy and the inhibition of apoptosis through interactions with PRKN and PINK1. VDAC1's functionality is modulated by its binding to signaling molecules such as ceramide, phosphatidylcholine, and cholesterol.

Therapeutic significance:

Understanding the role of Voltage-dependent anion-selective channel protein 1 could open doors to potential therapeutic strategies.