AI-ACCELERATED DRUG DISCOVERY

Reduced folate transporter

Explore its Potential with AI-Driven Innovation
Predicted by Alphafold

Reduced folate transporter - 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 Reduced folate transporter 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 Reduced folate transporter 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 Reduced folate transporter, 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 Reduced folate transporter. 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 Reduced folate transporter. 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 Reduced folate transporter 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.

Reduced folate transporter

partner:

Reaxense

upacc:

P41440

UPID:

S19A1_HUMAN

Alternative names:

Cyclic dinucleotide:anion antiporter SLC19A1; Folate:anion antiporter SLC19A1; Intestinal folate carrier 1; Placental folate transporter; Reduced folate carrier protein; Reduced folate transporter 1; Solute carrier family 19 member 1

Alternative UPACC:

P41440; B2R7U8; B7Z8C3; E9PFY4; O00553; O60227; Q13026; Q9BTX8

Background:

The Reduced folate transporter, known as SLC19A1, plays a crucial role in cellular uptake of folate and antifolate drugs like methotrexate. It operates as an antiporter, facilitating the import of reduced folates and cyclic dinucleotides by exporting organic anions. This protein is essential for maintaining folate homeostasis and supporting immune responses.

Therapeutic significance:

SLC19A1's dysfunction is linked to megaloblastic anemia, a condition treatable with oral folate. Understanding its mechanism could enhance the efficacy of antifolate therapies in cancer treatment and improve management of folate-related disorders.

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