Focused On-demand Library for Voltage-dependent anion-selective channel protein 2

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.

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 protein-protein interfaces.

Fig. 1. The sreening workflow of Receptor.AI

The approach involves in-depth molecular simulations of the target protein by itself and in complex with its primary partner proteins, paired with ensemble virtual screening that factors in conformational mobility in both the unbound and complex states. The tentative binding pockets are identified at the protein-protein interaction interface and in distant allosteric areas, aiming to capture the full range of mechanisms of action.

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

P45880

UPID:

VDAC2_HUMAN

Alternative names:

Outer mitochondrial membrane protein porin 2

Alternative UPACC:

P45880; Q5VWK1; Q5VWK3; Q6IB40; Q7L3J5; Q9BWK8; Q9Y5I6

Background:

Voltage-dependent anion-selective channel protein 2 (VDAC2) is a pivotal component of the mitochondrial outer membrane, facilitating the transport of small hydrophilic molecules. It operates in an open or closed conformation depending on the membrane potential, showing selectivity for anions or cations, respectively. VDAC2's interaction with lipids such as ceramide, phosphatidylcholine, and cholesterol is crucial for its function, particularly in promoting the mitochondrial outer membrane permeabilization (MOMP) apoptotic pathway.

Therapeutic significance:

Understanding the role of Voltage-dependent anion-selective channel protein 2 could open doors to potential therapeutic strategies.