The Drug Design Group conducts research in the field of Computational Drug Discovery, aiming to accelerate the development of new medicines and leveraging its strengths to identify novel inhibitors for various diseases, including tuberculosis, coronavirus, and cancer.
Our focus is on the early stages of structure-based drug discovery, from virtual screening to experimental validation of hits, prior to lead optimization. We integrate our proficiency in using a structure-based in silico drug discovery toolkit and applying AI for drug identification with extensive experience in computational workflow automation, contributing to the advancement of the field and the identification of novel hits.
Owing to this expertise, we have identified a novel SARS-CoV-2 entry inhibitor with a broad spectrum of activity against human coronaviruses and an acceptable toxicity profile:
Jiao F, Andrianov AM, Wang L, Furs KV, Gonchar AV, Wang Q, Xu W, Lu L, Xia S, Tuzikov AV, Jiang S. Repurposing Navitoclax to block SARS-CoV-2 fusion and entry by targeting heptapeptide repeat sequence 1 in S2 protein. J Med Virol. 2023 Oct;95(10):e29145. doi: 10.1002/jmv.29145. PMID: 37804480.
We have also identified new molecules with high efficacy against tuberculosis:
Andrianov AM, Furs KV, Gonchar AV, Skrahina AM, Wang Y, Lyu LD, Tuzikov AV. Virtual screening and identification of promising therapeutic compounds against drug-resistant Mycobacterium tuberculosis β-ketoacyl-acyl carrier protein synthase I (KasA). J Biomol Struct Dyn. 2025 Mar;43(4):2029-2041. doi: 10.1080/07391102.2023.2293276. Epub 2023 Dec 13. PMID: 38088766.
We are also exploring the application of AI in drug discovery, particularly its potential for the de novo generation of chemical compounds:
Andrianov AM, Shuldau MA, Furs KV, Yushkevich AM, Tuzikov AV. AI-Driven De Novo Design and Molecular Modeling for Discovery of Small-Molecule Compounds as Potential Drug Candidates Targeting SARS-CoV-2 Main Protease. Int J Mol Sci. 2023 Apr 29;24(9):8083. doi: 10.3390/ijms24098083. PMID: 37175788; PMCID: PMC10178971.
