Application of SMILES strings to identification of functional groups responsible for biological activity in medicinal compounds
Abstract
An efficient and practical approach to identification of important functional groups in the structure of medicinal molecules that are main factor to create biological activity by use of SMILES line notation system is described. Simplicity, high proficiency and fast timing are the main of current method. In this study we aim to find an association between some of the identified functional groups, using SMILES code and their corresponding biological properties in the Canada Drug database. In this study, each functional group and its category which has been tested is presented in the corresponding number of occurrences in the category and the total number is shown as well. The p-value for each functional group – category is calculated using proportion test and R statistical software. The tabular results, the last column indicates the impact of our hypothesis for example, sulfonylurea and 5-thio-1H-tetrazole functional groups are associated with their corresponding category and are significant at 0.05 level. Penicillin and 3-aminopropane-1,2-diol are also significant in the majority of their categories. we have developed a method to create a logical and robust relationship between functional groups and biological activity of molecules. According to existing protocol, finding functional groups responsible for the biological activity of medicinal or chemical compounds is possible.
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References
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