Focused On-demand Library for Inactive histone-lysine N-methyltransferase 2E

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 utilise our cutting-edge, exclusive workflow to develop focused libraries.

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q8IZD2

UPID:

KMT2E_HUMAN

Alternative names:

Myeloid/lymphoid or mixed-lineage leukemia protein 5

Alternative UPACC:

Q8IZD2; B6ZDE4; B6ZDM3; M4K8J3; Q6P5Y2; Q6PKG4; Q6T316; Q86TI3; Q86W12; Q86WG0; Q86WL2; Q8IV78; Q8IWR5; Q8NFF8; Q9NWE7

Background:

Inactive histone-lysine N-methyltransferase 2E, also known as Myeloid/lymphoid or mixed-lineage leukemia protein 5, plays a pivotal role in gene transcription regulation by associating with chromatin regions of active genes. It is a key regulator of hematopoiesis, involved in myeloid differentiation and hematopoietic stem cell self-renewal, partly through DNA methylation. Additionally, it acts as a crucial cell cycle regulator, influencing multiple stages including G1/S transition and mitotic entry.

Therapeutic significance:

The protein's involvement in O'Donnell-Luria-Rodan syndrome, a neurodevelopmental disorder, underscores its potential as a target for therapeutic intervention. Understanding the role of Inactive histone-lysine N-methyltransferase 2E could open doors to potential therapeutic strategies, especially in treating neurodevelopmental and hematopoietic disorders.