Hai Pham-The

TL;DR: It is anticipated that a combination of the QSPR approach and well-validated in vitro experimentations could offer the best estimation of BCS for NMEs in the early stages of drug discovery.

TL;DR: The present manuscript introduces the QuBiLS-MAS software, a standalone software designed to compute topological molecular descriptors based on bilinear, quadratic and linear algebraic forms for atom- and bond-based relations, which yields similar-to-superior performance with regard to other QSAR methodologies reported in the literature.

TL;DR: The 3PRule and consensus model developed here can be used in early ADME profiling and is very useful to improve assay design and prioritize the high absorption candidates.

TL;DR: A model that describes the passage of molecules through the blood-brain barrier using classification trees would be a valuable tool in the early stages of drug discovery process of neuropharmaceuticals.

TL;DR: The recent advances and limitations of current modeling approaches are summed up, some possible solutions to improve the applicability of in silico Caco-2 permeability models for absorption property profiling are revealed, taking into account the above-mentioned issues.