Zhuzhu Xu, Chunxia Qi
Middle school students' mathematical problem-solving ability and the influencing factors in mainland China
Frontiers in psychology
enzymes synthesize complex natural products effortlessly catalyzing chemo regio enantioselective transformations biocatalytic processes increasingly replacing conventional organic synthesis steps use mild solvents avoid use metals reduce overall nonbiodegradable waste present singlestep retrosynthesis search algorithm facilitate enzymatic synthesis natural product analogs first develop tool rdenzyme capable extracting applying stereochemically consistent enzymatic reaction templates ie subgraph patterns describe changes connectivity product molecule corresponding reactants using rdenzyme demonstrate molecular similarity effective metric propose retrosynthetic disconnections based analogy precedent enzymatic reactions uniprotrhea using 5500 reactions rhea knowledge base recorded reactants product among top 10 proposed suggestions 71 700 test reactions second trained statistical model capable discriminating reaction pairs belonging homologous enzymes evolutionarily distant enzymes using 30 000 reaction pairs swissprot knowledge base model capable understanding patterns enzyme promiscuity evaluate likelihood experimental evolution success recursively applying similaritybased singlestep retrosynthesis evolution prediction workflow successfully plan enzymatic synthesis routes active pharmaceutical ingredients eg islatravir molnupiravir commodity chemicals eg 14butanediol branchedchain higher alcoholsbiofuels retrospective fashion development demonstration singlestep enzymatic retrosynthesis strategy using natural transformations approach provides first step towards solving challenging problem incorporating enzyme organicchemistry based transformations computer aided synthesis planning workflow