AI-ACCELERATED DRUG DISCOVERY

Protein phosphatase 1F

Explore its Potential with AI-Driven Innovation
Predicted by Alphafold

Protein phosphatase 1F - 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 Protein phosphatase 1F 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 Protein phosphatase 1F 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 Protein phosphatase 1F, 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 Protein phosphatase 1F. 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 Protein phosphatase 1F. 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 Protein phosphatase 1F 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.

Protein phosphatase 1F

partner:

Reaxense

upacc:

P49593

UPID:

PPM1F_HUMAN

Alternative names:

Ca(2+)/calmodulin-dependent protein kinase phosphatase; Partner of PIX 2; Protein fem-2 homolog

Alternative UPACC:

P49593; A8K6G3; B7Z2C3; Q96PM2

Background:

Protein phosphatase 1F, also known as Ca(2+)/calmodulin-dependent protein kinase phosphatase, Partner of PIX 2, and Protein fem-2 homolog, plays a crucial role in cellular signaling pathways. It dephosphorylates and deactivates CaM-kinase II, IV, and I, which are activated upon phosphorylation, thereby regulating calcium signaling and promoting apoptosis.

Therapeutic significance:

Understanding the role of Protein phosphatase 1F could open doors to potential therapeutic strategies. Its involvement in calcium signaling and apoptosis highlights its potential as a target in diseases where these processes are dysregulated.

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