Predicting monoamine oxidase inhibitory activity through ligand-based models.

ABSTRACT: The evolution of bio- and cheminformatics associated with the development of specialized software and increasing computer power has produced a great interest in theoretical in silico methods applied in drug rational design. These techniques apply the concept that "similar molecules have similar biological properties" that has been exploited in Medicinal Chemistry for years to design new molecules with desirable pharmacological profiles. Ligand-based methods are not dependent on receptor structural data and take into account two and three-dimensional molecular properties to assess similarity of new compounds in regards to the set of molecules with the biological property under study. Depending on the complexity of the calculation, there are different types of ligand-based methods, such as Q

SUBMITTER: Vilar S 

PROVIDER: S-EPMC3762258 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature