Computer Assisted Design and Execution of Organic Syntheses.

      Аннотация: The synthesis of useful organic molecules via simple and cost-effective routes is a core challenge in organic chemistry. In industry or academia, organic chemists use their chemical intuition, technical expertise and published procedures to determine an optimal pathway. This approach, not only takes time and effort, but also is cost prohibitive. Many potential optimal routes scratched on paper fail to get experimentally tested. In addition, with new methods being discovered daily are often overlooked by established techniques. This thesis reports a computational technique that assist the discovery of economical synthetic routes to useful organic targets.

Ключевые слова: Computer assisted organic synthesis, one-pot tandem quinoline PI3K inhibitor