Approximately 40%-60% of developing drugs failed during the clinical trials because of
ADME/Tox deficiencies. Virtual screening should not be restricted to optimize binding affinity …

The in vitro determination of the permeability through cultured Caco-2 cells is the most often-
used in vitro model for drug absorption. In this report, we use the largest data set of …

There is a growing need for highly accurate in silico and in vitro predictive models to
facilitate drug discovery and development. Results from in vitro permeation studies across …

Breast cancer is the most frequent cancer reported in women, being responsible for
hundreds of thousands of deaths. Chemotherapy has proven to be effective against this …

Abstract Background In previous reports, Marrero-Ponce et al. proposed algebraic
formalisms for characterizing topological (2D) and chiral (2.5 D) molecular features through …

One of the main goals of in silico Caco-2 cell permeability models is to identify those drug
substances with high intestinal absorption in human (HIA). For more than a decade, several …

This report describes a new set of molecular descriptors of relevance to QSAR/QSPR
studies and drug design, atom linear indices fk (xi). These atomic level chemical descriptors …

Helminth infections are a medical problem in the world nowadays. In this paper a novel atom-
level chemical descriptor has been applied to estimate the anthelmintic activity. Total and …

Introduction: Drug discovery is the process of designing new candidate medications for the
treatment of diseases. Over many years, drugs have been identified serendipitously …

In this paper we describe the application in QSPR/QSAR studies of a new group of
molecular descriptors: atom, atom-type and total linear indices of the molecular …