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 SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A-like 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 SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A-like 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 SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A-like 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 SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A-like 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 SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A-like 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 SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A-like 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.
SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A-like protein 1
partner:
Reaxense
upacc:
Q9NZC9
UPID:
SMAL1_HUMAN
Alternative names:
HepA-related protein; Sucrose nonfermenting protein 2-like 1
Alternative UPACC:
Q9NZC9; A6NEH0; Q53R00; Q96AY1; Q9NXQ5; Q9UFH3; Q9UI93
Background:
SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A-like protein 1, also known as HepA-related protein and Sucrose nonfermenting protein 2-like 1, plays a crucial role in DNA repair and maintenance. It functions as an ATP-dependent annealing helicase, selectively binding to fork DNA over ssDNA or dsDNA, and catalyzes the rewinding of stably unwound DNA. This protein is essential across the genome for reannealing stably unwound DNA, counteracting the activity of enzymes that unwind DNA.
Therapeutic significance:
Schimke immuno-osseous dysplasia, a disorder linked to mutations in the gene encoding this protein, highlights its importance in human health. Understanding the role of SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A-like protein 1 could open doors to potential therapeutic strategies for treating this pleiotropic disorder, which involves spondyloepiphyseal dysplasia, renal dysfunction, immunodeficiency, and arteriosclerosis.
