AutoclickChem is a computer program capable of performing click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compounds for use in virtual screens. As the compounds of these libraries are constructed according to the reactions of click chemistry, they can be easily synthesized for subsequent testing in biochemical assays. Additionally, in silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization.
Please acknowledge the use of NBCR software: "This project was supported by grants from the National Center for Research Resources (5P41RR008605-19) and the National Institute of General Medical Sciences (8 P41 GM103426-19) from the National Institutes of Health"