Explore the Potential with AI-Driven Innovation
This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.
We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.
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
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.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
P49754
UPID:
VPS41_HUMAN
Alternative names:
S53
Alternative UPACC:
P49754; E9PF36; Q86TP8; Q99851; Q99852
Background:
Vacuolar protein sorting-associated protein 41 homolog (VPS41), also known as S53, is crucial in vesicle-mediated protein trafficking to lysosomal compartments, including endocytic membrane transport and autophagic pathways. It acts as a core component of the HOPS endosomal tethering complex, facilitating the Rab5-to-Rab7 endosome conversion, and is involved in the fusion of autophagosomes with lysosomes.
Therapeutic significance:
Given its role in neurodegenerative disorders such as Spinocerebellar ataxia, autosomal recessive, 29 (SCAR29), understanding the function of VPS41 could pave the way for novel therapeutic strategies targeting these pathways.