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Molecular evolution is the process of change in the sequence composition of cellular molecules such as DNA, RNA, and proteins across generations. The field of molecular evolution uses principles of evolutionary biology and population genetics to explain patterns in these changes. Major topics in molecular evolution concern the rates and impacts of single nucleotide changes, neutral evolution vs. natural selection, origins of new genes, the genetic nature of complex traits, the genetic basis of speciation, evolution of development, and ways that evolutionary forces influence genomic and phenotypic changes.
A Method for Identifying Effective Small Molecules in Traditional Chinese Medicine Prescriptions by Integrating EGA and PPO Algorithms
This invention discloses a method for identifying effective small molecules in traditional Chinese medicine (TCM) prescriptions by integrating EGA and PPO algorithms. It relates to the field of small molecule identification technology for TCM decoctions, and includes constructing a molecular seed library containing known components from TPACD and structurally similar phytochemicals. EGA simulates the selection, transformation, and recombination mechanisms during the TCM decoction process, while PPO leverages the sequential decision-making optimization capabilities of reinforcement learning. Three parallel modules—Basic Multi-Objective Genetic Algorithm (BMGA), Enhanced Multi-Objective Genetic Algorithm (EMGA), and Intelligent Multi-Objective Genetic Algorithm (IMGA)—are built. Through molecular evolution, targeted screening, iterative refinement, and closed-loop feedback, anti-CRC leader molecules with efficacy, stability, and drug-like properties are screened. The molecules generated by this invention significantly outperform the original TPACD components in terms of drug-likeness, structural stability, and anti-CRC activity. The IMGA module shows the best overall performance, providing an efficient and interpretable new strategy for mining active ingredients in TCM compound prescriptions.
Owner:ANHUI UNIVERSITY OF TRADITIONAL CHINESE MEDICINE