QSAR by SMILES Structure and Chemical Reactivity Principles

9 QSAR BY SMILES STRUCTURE AND CHEMICAL REACTIVITY PRINCIPLES 

Mechanistic QSAR stays as the fifth and the final of the consecrated OECD-QSAR principles a stmcture-activity/property correlation study should 

Fortunately, such molecular description exists under simplified molecular-input line-entry system (SMILES) form initially developed as a computational (ASCII strings) entry it has certain features making it an ideal candidate for present purpose (Weininger, 1988 Weininger et al., 1989  

However, one should note that the fact that the most drugs are ionized once immersed in a biological medium is in accordance with the present 

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