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Designing drugs and chemical probes with the dualsteric approach
Designing drugs and chemical probes with the dualsteric approach Traditionally, drugs are monovalent, targeting only one site on the protein surface. This includes orthosteric and allosteric drugs, which bind the protein at orthosteric and allosteric sites, respectively. Orthosteric drugs are good in potency, whereas allosteric drugs have better selectivity and are solutions to classically undruggable targets.
Encoding Molecular Docking for Quantum Computers
Molecular docking is important in drug discovery but is burdensome for classical computers. Here, we introduce Grid Point Matching (GPM) and Feature Atom Matching (FAM) to accelerate pose sampling in molecular docking by encoding the problem into quadratic unconstrained binary optimization (QUBO) models so that it could be solved by quantum computers like the coherent Ising machine (CIM). As a result, GPM shows a sampling power close to that of Glide SP, a method performing an extensive search.
Spatiotemporal and global profiling of DNA–protein interactions enables discovery of low-affinity transcription factors - Nature Chemistry
Author notes These authors contributed equally: An-Di Guo, Ke-Nian Yan, Hao Hu. Authors and Affiliations State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China An-Di Guo, Ke-Nian Yan, Hao Hu, Linhui Zhai, Haixia Su, Yijia Chi, Yechun Xu, Dongxin Zhao, Xiaojie Lu, Minjia Tan & Xiao-Hua Chen University of Chinese Academy of Sciences, Beijing, China An-Di Guo, Ke-Nian Yan, Yijia Chi, Dongxin Zhao, Minjia Tan & Xiao-Hua Chen...
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