Paweł Szymański, Elżbieta Mikiciuk-Olasik, Magdalena Mucha

Projektowanie leków - ilościowa zależność między budową i aktywnością biologiczną (QSAR)

Drug planning - quantitative structure-activity relationship (QSAR). It has been nearly 50 years since the quantitative structure-activity relationship (QSAR) first found its way into the practice of agrochemistry, chemistry, toxicology, and drug design [1]. In QSAR, the relationship between biological activity of a compound and its molecular properties is explored, and these properties are by necessity expressed or modeled using molecular descriptors. Standard QSAR analysis may be used to express biological activity as a linear combination of different descriptors (parameters), thus postulating the presence of a linear relationship between activity and molecular properties. Correlation coefficients in these equations assign weights to descriptors according to the calculated importance of their contributions for predicting activity [2]. QSAR are usually determined by making minor changes to the structure of a lead to produce the better analogues and assessing the effect these structural changes have on biological activity. These informations may be used to develop a new drug that has increased activity, a different activity from an existing drug and fewer unwanted side effects [3].