Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods

Abstract:

Descriptors derived from molecular quantum similarity (MQS) theory were used to construct three-dimensional quantitative structure-activity relationships (3D QSAR) of a set of benzamidine-type compounds that bind to thrombin, trypsin, and factor Xa. Two different techniques were used: quantum similarity matrices and fragment quantum self-similarities. They were applied to a training set made up of 72 molecules, and the optimal models were used to pbkp_redict the binding affinities for a test set of 16 compounds. Even though the correlation of the training set is not as good as the one obtained with CoMFA and CoMSIA approaches, the pbkp_redictive capacity of the models is comparable. In contrast to the grid-based methodologies, MQS constitutes a general statistically unbiased method not dependent whatsoever on the parameters of the lattice or on the relative position of the molecules within a grid box.

Año de publicación:

2000

Keywords:

Fuente:

scopus