AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for BLOC-3 complex member HPS1

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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

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.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q92902

UPID:

HPS1_HUMAN

Alternative names:

Hermansky-Pudlak syndrome 1 protein

Alternative UPACC:

Q92902; A8MRT2; O15402; O15502; Q5TAA3; Q8WXE5

Background:

The BLOC-3 complex member HPS1, also known as Hermansky-Pudlak syndrome 1 protein, plays a pivotal role in cellular processes. It functions as a guanine exchange factor for RAB32 and RAB38, facilitating the conversion of these molecules from an inactive GDP-bound form to an active GTP-bound form. This activity is crucial for melanin production and melanosome biogenesis, highlighting the protein's significant role in pigmentation.

Therapeutic significance:

HPS1's involvement in Hermansky-Pudlak syndrome 1, a disorder characterized by oculocutaneous albinism, bleeding issues, and lysosomal storage defects, underscores its therapeutic potential. Targeting HPS1 could lead to innovative treatments for this syndrome, particularly in managing pulmonary fibrosis, a major cause of mortality in affected individuals.

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