AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

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.

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.

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 use our state-of-the-art dedicated workflow for designing focused libraries for protein-protein interfaces.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes extensive molecular simulations of the target protein alone and in complex with its most relevant partner proteins, followed by ensemble virtual screening that considers conformational mobility in both free and complex states. Potential binding pockets are examined on the protein-protein interaction interface and in distant allosteric sites to cover all possible mechanisms of action.

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

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.

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