Scopul nostru este sprijinirea şi promovarea cercetării ştiinţifice şi facilitarea comunicării între cercetătorii români din întreaga lume.
Domenii publicaţii > Chimie + Tipuri publicaţii > Articol în revistã ştiinţificã
Autori: Kogej, Thierry; Muresan, Sorel
Editorial: Current Drug Discovery Technologies, 2, p.221-229, 2005.
Rezumat:
The acid dissociation constant (pKa) is the key parameter to define the extent of ionization of a drug molecule and is used for ADME properties evaluation via the pH-dependent distribution coefficient, logD. We present a method for pKa prediction using a predefined reference database and structural fingerprints based on a multilevel neighborhoods description of the ionizable atom(s). This database mining approach is suitable for screening large compound collections for HTS compound prioritization and external compound acquisition. In addition to pKa prediction it provides medicinal chemists rapid access to already available pKa measurements and hints for manipulating the chemical structure to increase or decrease pKa.
Cuvinte cheie: pKa, logD, database mining