Organic Synthesis — Art or Science?

Context-Driven Exploration of Complex Chemical Reaction Networks

“…Nonetheless, it is a usually very fruitful assumption in chemistry that the minimum structure holds some information on the system's reactivity, which is reflected in the considerable success of chemical concepts and of expert systems applied for synthesis planing. [25][26][27][28][78][79][80][81][82][83] In this work, we pursue an approach that combines basic chemical knowledge and physical principles (such as attraction of oppositely charged residues) with information extracted from quantum mechanical quantities. When formulating such heuristic rules one faces a trade-off between efficiency and transferability.…”

“…24 Graphbased rules originating from concepts of bond order and valence are prevalent. [25][26][27][28][29][30][31][32][33][34][35][36][37] By applying these transformation rules to graph representations of molecules new chemical species, that are energetically accessible, are generated. For example, Zimmer-man 32,34,[38][39][40] applied this approach to several reactions in organic and organometallic chemistry.…”

Generation of Chemical Transformations: Reaction Pathways Prediction and Synthesis Design

“…They are based on the concept that a molecular graph is more complex when it contains more subgraphs. Comparing the results based on the MASA pure mathematics and those obtained with the LHASA heuristics, the authors have found some degree of correspondence [82,83]. Rucker and Rucker have proposed an idea to measuring the complexity by counting all walks of all lengths in a molecular graph.…”

The Methylerythritol Phosphate Pathway: Promising Drug Targets in the Fight against Tuberculosis

“…The TB research community has worked to validate numerous targets from several biosynthetic pathways, propelling such a strategy to a great extent. These targets include ATP synthase, the target of bedaquiline (the first antitubercular drug approved by the US FDA in over 4 decades) used to treat multidrugresistant tuberculosis 10 , several enzymes related to cholesterol catabolism [11][12][13][14][15] , isocitrate lyase [16][17] , malate synthase 18 , and fumarase [19][20] in the glyoxylate cycle and related metabolic pathways, NAD + synthetase [21][22] , adenylating enzymes such as biotin protein ligase [23][24] , siderophore biosynthesis [25][26][27][28][29] , and CoaBC in the coenzyme A biosynthesis pathway 30 . This review focuses on advances in drug discovery involving disruption of the methylerythritol phosphate (MEP) pathway (also known as the nonmevalonate pathway, NMP), and validation of the enzymes in this pathway as promising antitubercular drug targets.…”