Rational Design of Broad-Spectrum Non-Nucleoside Reverse Transcriptase Inhibitors via Pharmacophore-Oriented Generative Artificial Intelligence

Affiliations

• 1 Department of Chemistry, Engineering Center of Catalysis and Synthesis for Chiral Molecules, Shanghai Engineering Research Center of Industrial Asymmetric Catalysis of Chiral Drugs, State Key Laboratory of Green Chemical Synthesis and Conversion, Fudan University, Shanghai 200433, China.
• 2 Institute of Pharmaceutical Research and School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou 450001, China.
• 3 School of Data Science, Shanghai, Fudan University, Shanghai 200433, China.
• 4 Key Laboratory of Drug-Targeting and Drug Delivery System of the Education Ministry and Sichuan Province, Department of Medicinal Chemistry, West China School of Pharmacy, Sichuan University, Chengdu 610041, China.
• 5 Laboratory of Virology and Chemotherapy, Rega Institute for Medical Research, KU Leuven, Leuven 3000, Belgium.
• 6 Department of Pharmaceutical Chemistry, Hanoi University of Pharmacy, 13-15 Le Thanh Tong,Cua Nam, Hanoi 10000, Viet Nam.
• 7 College of Smart Materials and Future Energy, Fudan University, Shanghai 200433, China.
• 8 Shanghai Institute of Infectious Disease and Biosecurity, School of Public Health, Fudan University, Shanghai 200032, China.