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 Limb region 1 protein homolog 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 Limb region 1 protein homolog 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 Limb region 1 protein homolog, 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 Limb region 1 protein homolog. 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 Limb region 1 protein homolog. 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 Limb region 1 protein homolog 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.
Limb region 1 protein homolog
partner:
Reaxense
upacc:
Q8WVP7
UPID:
LMBR1_HUMAN
Alternative names:
Differentiation-related gene 14 protein
Alternative UPACC:
Q8WVP7; A4D242; Q8N3E3; Q96QZ5; Q9H5N0; Q9HAG9; Q9UDN5; Q9Y6U2
Background:
Limb region 1 protein homolog (LMBR1), also known as Differentiation-related gene 14 protein, plays a crucial role in limb development. This protein, encoded by the gene with accession number Q8WVP7, is implicated as a putative membrane receptor, indicating its potential involvement in signal transduction processes that are essential for the proper formation of limbs.
Therapeutic significance:
Mutations in LMBR1 are linked to a spectrum of limb malformations, including Preaxial polydactyly 2, Triphalangeal thumb with polysyndactyly, Acheiropody, Syndactyly 4, Hypoplasia or aplasia of tibia with polydactyly, and Laurin-Sandrow syndrome. These conditions highlight the protein's critical role in limb development pathways. Understanding the role of Limb region 1 protein homolog could open doors to potential therapeutic strategies for these congenital anomalies.
