AI-ACCELERATED DRUG DISCOVERY

Cytoplasmic FMR1-interacting protein 1

Explore its Potential with AI-Driven Innovation
Predicted by Alphafold

Cytoplasmic FMR1-interacting protein 1 - Focused Library Design

Available from Reaxense

This protein is integrated into the Receptor.AI ecosystem as a prospective target with high therapeutic potential. We performed a comprehensive characterization of Cytoplasmic FMR1-interacting protein 1 including:

1. LLM-powered literature research

Our custom-tailored LLM extracted and formalized all relevant information about the protein from a large set of structured and unstructured data sources and stored it in the form of a Knowledge Graph. This comprehensive analysis allowed us to gain insight into Cytoplasmic FMR1-interacting protein 1 therapeutic significance, existing small molecule ligands, relevant off-targets, and protein-protein interactions.

 Fig. 1. Preliminary target research workflow

2. AI-Driven Conformational Ensemble Generation

Starting from the initial protein structure, we employed advanced AI algorithms to predict alternative functional states of Cytoplasmic FMR1-interacting protein 1, including large-scale conformational changes along "soft" collective coordinates. Through molecular simulations with AI-enhanced sampling and trajectory clustering, we explored the broad conformational space of the protein and identified its representative structures. Utilizing diffusion-based AI models and active learning AutoML, we generated a statistically robust ensemble of equilibrium protein conformations that capture the receptor's full dynamic behavior, providing a robust foundation for accurate structure-based drug design.

 Fig. 2. AI-powered molecular dynamics simulations workflow

3. Binding pockets identification and characterization

We employed the AI-based pocket prediction module to discover orthosteric, allosteric, hidden, and cryptic binding pockets on the protein’s surface. Our technique integrates the LLM-driven literature search and structure-aware ensemble-based pocket detection algorithm that utilizes previously established protein dynamics. Tentative pockets are then subject to AI scoring and ranking with simultaneous detection of false positives. In the final step, the AI model assesses the druggability of each pocket enabling a comprehensive selection of the most promising pockets for further targeting.

 Fig. 3. AI-based binding pocket detection workflow

4. AI-Powered Virtual Screening

Our ecosystem is equipped to perform AI-driven virtual screening on Cytoplasmic FMR1-interacting protein 1. With access to a vast chemical space and cutting-edge AI docking algorithms, we can rapidly and reliably predict the most promising, novel, diverse, potent, and safe small molecule ligands of Cytoplasmic FMR1-interacting protein 1. This approach allows us to achieve an excellent hit rate and to identify compounds ready for advanced lead discovery and optimization.

 Fig. 4. The screening workflow of Receptor.AI

Receptor.AI, in partnership with Reaxense, developed a next-generation technology for on-demand focused library design to enable extensive target exploration.

The focused library for Cytoplasmic FMR1-interacting protein 1 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.

Cytoplasmic FMR1-interacting protein 1

partner:

Reaxense

upacc:

Q7L576

UPID:

CYFP1_HUMAN

Alternative names:

Specifically Rac1-associated protein 1; p140sra-1

Alternative UPACC:

Q7L576; A8K6D9; Q14467; Q5IED0; Q6ZSX1; Q9BSD9; Q9BVC7

Background:

Cytoplasmic FMR1-interacting protein 1, also known as Specifically Rac1-associated protein 1 or p140sra-1, plays a pivotal role in cellular processes. It is a key component of the CYFIP1-EIF4E-FMR1 complex, mediating translational repression and involved in actin filament reorganization. This protein facilitates the translation repression activity of FMR1 in the brain, regulates membrane ruffle and lamellipodia formation, and is crucial for axon outgrowth and epithelial morphogenesis.

Therapeutic significance:

Understanding the role of Cytoplasmic FMR1-interacting protein 1 could open doors to potential therapeutic strategies.

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