© 2017 by the Serbian Biological Society. The plasma protein binding (PPB) data of twelve antipsychotics (aripiprazole, clozapine, olanzapine, quetiapine, risperidone, sertindole, ziprasidone, chlorpromazine, flupentixol, fluphenazine, haloperidol, zuclopenthixol) were estimated using computed molecular descriptors, which included the electronic descriptor - polar surface area (PSA), the constitutional parameter - molecular weight (Mw), the geometric descriptor - volume value (Vol), the lipophilicity descriptor (logP) and aqueous solubility data (logS), and the acidity descriptor (pKa). The relationships between computed molecular properties of the selected antipsychotics and their PPB data were investigated by simple linear regression anal...