Focused On-demand Library for Rho guanine nucleotide exchange factor TIAM1

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.

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.

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 high-tech, dedicated method is applied to construct targeted libraries for protein-protein interfaces.

Fig. 1. The sreening workflow of Receptor.AI

It includes extensive molecular simulations of the target alone and in complex with its most relevant partner proteins, followed by ensemble virtual screening that accounts for conformational mobility in free and bound forms. The tentative binding pockets are considered on the protein-protein interface itself and in remote allosteric locations in order to cover the whole spectrum of possible mechanisms of action.

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

Q13009

UPID:

TIAM1_HUMAN

Alternative names:

T-lymphoma invasion and metastasis-inducing protein 1

Alternative UPACC:

Q13009; B7ZLR6; F5GZ53; Q17RT7

Background:

Rho guanine nucleotide exchange factor TIAM1, also known as T-lymphoma invasion and metastasis-inducing protein 1, plays a pivotal role in cellular processes by activating RHO-like proteins. It primarily activates RAC1, CDC42, and to a lesser extent RHOA, facilitating cell adhesion and migration through its guanyl-nucleotide exchange factor activity.

Therapeutic significance:

TIAM1's involvement in neurodevelopmental disorder with language delay and seizures highlights its potential as a therapeutic target. Understanding the role of TIAM1 could open doors to potential therapeutic strategies for treating such neurodevelopmental disorders.