Explore the Potential with AI-Driven Innovation
Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.
From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.
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.
We use our state-of-the-art dedicated workflow for designing focused libraries.
Fig. 1. The sreening workflow of Receptor.AI
By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.
Several key aspects differentiate our library:
partner
Reaxense
upacc
Q92597
UPID:
NDRG1_HUMAN
Alternative names:
Differentiation-related gene 1 protein; N-myc downstream-regulated gene 1 protein; Nickel-specific induction protein Cap43; Reducing agents and tunicamycin-responsive protein; Rit42
Alternative UPACC:
Q92597; B3KR80; B7Z446; O15207; Q6IBG2; Q9NYR6; Q9UK29
Background:
Protein NDRG1, also known as Differentiation-related gene 1 protein, plays a pivotal role in stress responses, hormone reactions, and cellular growth and differentiation. It acts as a tumor suppressor across various cell types and is essential for p53/TP53-mediated apoptosis. NDRG1 is crucial for the development and maintenance of the peripheral nerve myelin sheath, indicating its significant role in cell trafficking and vesicular recycling.
Therapeutic significance:
NDRG1's involvement in Charcot-Marie-Tooth disease 4D, a recessive demyelinating disorder, underscores its therapeutic potential. Understanding the role of NDRG1 could open doors to potential therapeutic strategies for treating peripheral nervous system disorders and enhancing myelin sheath repair.