Focused On-demand Library for Serine protease FAM111A

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.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q96PZ2

UPID:

F111A_HUMAN

Alternative names:

Alternative UPACC:

Q96PZ2; A8K5Y8; Q5RKS9; Q5XKM2; Q68DK9; Q6IPR7; Q9H5Y1

Background:

Serine protease FAM111A plays a pivotal role in maintaining genomic integrity by mediating the proteolytic cleavage of covalent DNA-protein cross-links (DPCs) during DNA synthesis. These DPCs, induced by agents like UV light or formaldehyde, are highly toxic and interfere with crucial chromatin transactions. FAM111A ensures the smooth progression of replication and transcription by removing these obstacles, highlighting its essential function in DNA repair mechanisms.

Therapeutic significance:

FAM111A's involvement in diseases such as Kenny-Caffey syndrome 2 and Gracile bone dysplasia, characterized by skeletal abnormalities and hypocalcemia, underscores its potential as a therapeutic target. Understanding the role of Serine protease FAM111A could open doors to potential therapeutic strategies for these genetic disorders, offering hope for interventions that could mitigate their impact on affected individuals.