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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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

Fig. 1. The sreening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of 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.