Focused Libraries

available from Reaxense

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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


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

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.


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
Q13976

UPID:
KGP1_HUMAN

ALTERNATIVE NAMES:
cGMP-dependent protein kinase I

THERAPEUTIC SIGNIFICANCE:
The involvement of cGMP-dependent protein kinase 1 in familial thoracic aortic aneurysm 8 highlights its potential as a therapeutic target. Understanding the role of this protein could open doors to potential therapeutic strategies for treating cardiovascular diseases characterized by alterations in smooth muscle function and vascular integrity.

ALTERNATIVE UPACC:
Q13976; A5YM56; B3KSF3; E2PU10; P14619; Q5JP05; Q5JSJ6; Q6P5T7

BACKGROUND:
cGMP-dependent protein kinase 1 (cGMP-dependent protein kinase I) plays a pivotal role in the nitric oxide (NO)/cGMP signaling pathway. It is activated by GMP binding, leading to the phosphorylation of various proteins that influence cellular processes including smooth muscle contraction, platelet activation, cardiac function, and gene expression. This kinase is crucial in regulating intracellular calcium levels and smooth muscle relaxation through multiple pathways.

THERAPEUTIC SIGNIFICANCE:
The involvement of cGMP-dependent protein kinase 1 in familial thoracic aortic aneurysm 8 highlights its potential as a therapeutic target. Understanding the role of this protein could open doors to potential therapeutic strategies for treating cardiovascular diseases characterized by alterations in smooth muscle function and vascular integrity.

Focused On-demand Libraries - Reaxense Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


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
P01116

UPID:
RASK_HUMAN

ALTERNATIVE NAMES:
K-Ras 2; Ki-Ras; c-K-ras; c-Ki-ras

THERAPEUTIC SIGNIFICANCE:
KRas is implicated in a range of diseases, including acute myelogenous leukemia, juvenile myelomonocytic leukemia, Noonan syndrome 3, gastric cancer, cardiofaciocutaneous syndrome 2, oculoectodermal syndrome, and Schimmelpenning-Feuerstein-Mims syndrome. Targeting KRas could revolutionize treatments for these conditions.

ALTERNATIVE UPACC:
P01116; A8K8Z5; B0LPF9; P01118; Q96D10

BACKGROUND:
GTPase KRas, known by alternative names such as K-Ras 2, Ki-Ras, c-K-ras, and c-Ki-ras, plays a pivotal role in cell proliferation. It binds GDP/GTP and has intrinsic GTPase activity, influencing oncogenic events by transcriptionally silencing tumor suppressor genes in colorectal cancer cells.

THERAPEUTIC SIGNIFICANCE:
KRas is implicated in a range of diseases, including acute myelogenous leukemia, juvenile myelomonocytic leukemia, Noonan syndrome 3, gastric cancer, cardiofaciocutaneous syndrome 2, oculoectodermal syndrome, and Schimmelpenning-Feuerstein-Mims syndrome. Targeting KRas could revolutionize treatments for these conditions.

Focused On-demand Libraries - Reaxense Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.


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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


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
Q9H1E1

UPID:
RNAS7_HUMAN

ALTERNATIVE NAMES:
Skin-derived antimicrobial protein 2

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Ribonuclease 7 could open doors to potential therapeutic strategies. Its potent antimicrobial properties and ability to maintain urinary tract sterility highlight its potential as a target for developing new antimicrobial agents, especially in the era of increasing antibiotic resistance.

ALTERNATIVE UPACC:
Q9H1E1; P80927; P83685; Q546N3

BACKGROUND:
Ribonuclease 7, also known as Skin-derived antimicrobial protein 2, is a crucial protein exhibiting potent RNase activity. It plays a significant role in the body's defense mechanism, showcasing broad-spectrum antimicrobial activity against pathogens including uropathogenic E.coli and vancomycin-resistant Enterococcus faecium. Its bactericidal function, remarkably effective at low concentrations, operates independently of its RNase activity, primarily through compromising bacterial membrane integrity.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Ribonuclease 7 could open doors to potential therapeutic strategies. Its potent antimicrobial properties and ability to maintain urinary tract sterility highlight its potential as a target for developing new antimicrobial agents, especially in the era of increasing antibiotic resistance.
RNA Targeted Focused Library

For the last several decades, progress in RNA investigations revealed earlier underestimated importance of RNA in normal and abnormal cellular processes. It is now clear that regulation of translation and transcription, protein and enzyme functions that have commonly been attributed to proteins are frequently in RNAs' competency.

The multitude of recent research articles devoted to the wide variety of diseases, including viral and bacterial infections, cancer and degenerative processes, emphasized the high potential of approaches targeted on the structure of particular RNA.

Alikeness PPI Focused Library

Majority of biological processes would not be possible without protein–protein interactions (PPIs). Human interactome is estimated to comprise more than 600,000 PPIs, and only a small part of them has been studied. PPIs are associated with a growing number of diseases and have garnered significant interest in pharmaceutical research offering attractive opportunities for therapeutic intervention. Designing molecules that interfere with the formation of protein complexes is one of the recent challenges in drug design.

BET Bromodomains Focused Library

Bromodomains are acetyl-lysine recognition modules of a diverse group of proteins that play crucial role in chromatin organization and regulation of gene transcription. Proteins that contain bromodomains have been involved in the development of a large variety of diseases. Bromodomain and extra-terminal (BET) proteins, which belong to a class of proteins collectively called epigenetic “readers”, have recently emerged as prospective drug targets for treatment of cancers, inflammatory diseases, and other medical conditions.

ROR Nuclear Receptors Focused Library

Retinoic acid receptor-related orphan receptors (RORs) alpha, beta, and gamma play critical roles in a variety of physiological processes, which include regulation of metabolism, development and immunity as well as the circadian rhythm. Several reports have presented evidence for a potential role of RORs in pathologies such as osteoporosis, several autoimmune diseases, asthma, cancer, and obesity. This stimulated the development of RORs synthetic ligands and opened up the possibility of chemotherapeutic intervention for these receptors.