Insilico Medicine, a cutting-edge company specializing in AI-driven drug discovery, has made a significant breakthrough in uncovering new inhibitors for BRCA-associated cancers using artificial intelligence. The research conducted by Insilico revealed the potential of DNA Polymerase Theta (Polθ) inhibitors as a promising strategy in treating BRCA-deficient tumors, which are prevalent in certain cancer types like triple-negative breast cancers (TNBC) and ovarian cancers.
The researchers at Insilico utilized Chemistry42, their proprietary generative AI platform, to design a new class of Polθ inhibitors with central scaffolding rings. These AI-generated molecules demonstrated potent enzymatic and cellular activity, along with promising druglike properties, indicating a novel approach to targeting Polθ. The findings of this research were published in Bioorganic & Medicinal Chemistry, emphasizing the role of AI in revolutionizing drug discovery.
By implementing both ligand-based and structure-based drug design strategies, the Insilico R&D team identified a lead compound with innovative central scaffold rings. Subsequent optimization efforts resulted in the development of 3-hydroxymethyl-azetidine derivatives as a novel class of Polθ inhibitors. Validation studies showcased the cellular potency of these compounds in DNA repair-compromised cells, as well as favorable ADME profiles and pharmacokinetic properties in vivo, making them potential candidates for treating solid cancers with BRCA1/2 mutations.
Insilico Medicine’s pioneering use of generative AI in drug discovery has led to significant advancements in various disease areas, including cancer, fibrosis, immunology, and aging-related conditions. The company’s AI-enabled approach has not only accelerated the identification of novel drug candidates but also paved the way for precise molecular modifications for enhanced efficacy. With a robust portfolio of preclinical candidates and clinical-stage pipelines, Insilico continues to drive innovation in healthcare using the power of artificial intelligence.
As a global clinical-stage biotechnology company, Insilico Medicine remains dedicated to leveraging AI for the discovery and development of breakthrough therapies across a range of complex diseases. Through the integration of biology, chemistry, and clinical insights, Insilico is at the forefront of ushering in a new era of AI-driven drug discovery, offering hope for patients in need of effective treatment options.
