Focused On-demand Library for Bone morphogenetic protein 2

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.

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 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.

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

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

P12643

UPID:

BMP2_HUMAN

Alternative names:

Bone morphogenetic protein 2A

Alternative UPACC:

P12643

Background:

Bone morphogenetic protein 2 (BMP2), also known as Bone morphogenetic protein 2A, is a pivotal growth factor belonging to the TGF-beta superfamily. It orchestrates critical roles in cardiogenesis, neurogenesis, and osteogenesis, signaling through canonical BMP pathways and non-canonical pathways like ERK/MAP kinase. BMP2's interaction with receptors BMPR1A and BMPR2 initiates a cascade that promotes cell differentiation and development.

Therapeutic significance:

BMP2's involvement in diseases such as Brachydactyly A2 and skeletal anomalies with or without cardiac anomalies underscores its therapeutic potential. Understanding BMP2's role could pave the way for innovative treatments targeting bone and cartilage malformations, offering hope for patients with these genetic disorders.