AI-ACCELERATED DRUG DISCOVERY
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 Mucosa-associated lymphoid tissue lymphoma translocation 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 Mucosa-associated lymphoid tissue lymphoma translocation 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 Mucosa-associated lymphoid tissue lymphoma translocation 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 Mucosa-associated lymphoid tissue lymphoma translocation 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 Mucosa-associated lymphoid tissue lymphoma translocation 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 Mucosa-associated lymphoid tissue lymphoma translocation 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.
Mucosa-associated lymphoid tissue lymphoma translocation protein 1
partner:
Reaxense
upacc:
Q9UDY8
UPID:
MALT1_HUMAN
Alternative names:
MALT lymphoma-associated translocation; Paracaspase
Alternative UPACC:
Q9UDY8; Q9NTB7; Q9ULX4
Background:
Mucosa-associated lymphoid tissue lymphoma translocation protein 1, also known as MALT1, plays a pivotal role in immune response. It enhances BCL10-induced activation, crucial for NF-kappa-B and MAP kinase p38 pathways, leading to pro-inflammatory cytokines and chemokines expression. MALT1's protease activity is vital for T-cell antigen receptor-induced integrin adhesion and T helper 17 cells differentiation, marking its significance in adaptive and innate immunity.
Therapeutic significance:
MALT1's involvement in Immunodeficiency 12, characterized by recurrent infections and impaired T-cell responses, underscores its therapeutic potential. Targeting MALT1 could offer new avenues for treating primary immunodeficiencies and related immune disorders, highlighting the importance of understanding its biological mechanisms.
