Workflow for QSAR Anti-cancer

QSAR is an important technique in ligand-stmeture-based dmg design [19], Potency or toxicity of a set of similar dmgs is correlated with a variety of molecular descriptors with the help of QSAR. Empirical formula is used to rapidly calculate multiple descriptors based on the structure and the connectivity of atoms in the molecule. For example, descriptors such as the molecular weight and the number of H-bond acceptors are easily concluded. Some descriptors, such as logP and molecular polarizability, can be approximated from atomic or group contributions. 

Preparation of input data (stmetures, known biological activities) 

9 Integration of Automated Workflow in Chemoinformatics for Drug Discovery 

Descriptors Molecular descriptors are mathematical values that explain the structure of molecules and help to predict properties and activity of molecules in complex experiments (Fig. 9.24). 

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