Mathematical Chemistry - An Emerging Field of Drug Discovery

Mathematical Chemistry is the way to introduce mathematics in the world of chemistry. When we think to develop a drug molecule with higher activity and lower adverse effect, we depend upon chemical graph theory, and when we want to understand the nature of CNS-acting drug we must understand artificial neural network of brain, density functional theorem helps to understand electronic nature of a molecule and the classical fluid theory, electronic wave function by Schrodinger equation. By the use of statistical regression study as KNN, PLS, PCR, we can understand the data interpretation, also projected a linear regression model between the predicted and observed variable in a new space and used to dilute the multicollinearity problem; PCR can apply in this situation by excluding low-variance principal components in the regression step respectively. Also the use of quantum mechanics, molecular biology along with mathematical explanations one can quantify the nature of receptor, biological variation along with chemical structure. Finally, by using QSAR, QSPR and various effects of descriptor analysis and applicability domain analysis with data integrity.