This Review describes some of the approaches and techniques used today to derive in
silico models for the prediction of ADMET properties. The article also discusses some of the …

Cell envelope plays a dual role in the life of bacteria by simultaneously protecting it from a
hostile environment and facilitating access to beneficial molecules. At the heart of this ability …

The Caco-2 cell monolayer model is a popular surrogate in predicting the in vitro human
intestinal permeability of a drug due to its morphological and functional similarity with human …

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 …

The chemical universe containing organic molecules within a reasonable molecular weight
is vast and largely unexplored. Estimations of possible numbers of unique molecules range …

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 …

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 …

The computational prediction of aqueous solubility and/or human absorption has been the
goal of many researchers in recent years. Such an in silico counterpart to the …

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 …