Novel Pyrimethamine Based Anti-protozoan Agents Utilizing Isostere and Heuristic Structure-similarity Search | Chapter 04 | Advances in Applied Science and Technology Vol. 5
Aims: To generate new medicaments for control and treatment of the parasitic protozoan Toxoplasma gondii. Study Design: Structure similarity search and isostere search was conducted over a broad range of structure categories. Correlation and highest similarity scores were implemented to select the best drug candidates. Place and Duration of Study: University of Nebraska, Department of Chemistry, Durham Science Center, 6001 Dodge Street, Omaha Nebraska 68182, from June 2016 to February 2017. Methodology: Utilizing pyrimethamine as the parent compound, a broad range of similar structures and isosteres were found by applying search methods. The compounds having the highest correlation and similarity scores were selected for the study of molecular properties. The molecular properties were determined and examined for underlying relationships by pattern recognition hierarchical cluster analysis and K-means cluster analysis. ...