In general perturbation methods starts with a known exact solution of a problem and add
“small” variation terms in order to approach to a solution for a related problem without known …

Small molecule kinase inhibitors (SMKIs) are of heightened interest in the field of drug
research and development. There are 79 (as of July 2023) small molecule kinase inhibitors …

In this communication we carry out an in-depth review of a very versatile QSPR-like method.
The method name is MARCH-INSIDE (MARkov CHains Ivariants for Network Selection and …

The narcotic and lethal concentrations of organic compounds have been compiled for
several tadpole species (Rana temporaria, Rana pipiens, Rana japonica, Xenopus laevis …

In this work we introduce a graph theoretical method to compare MEPs, which is
independent of molecular alignment. It is based on the edit distance of weighted rooted …

One of the most widely-used techniques for ligand-based virtual screening is similarity
searching. This study adopted the concepts of quantum mechanics to present as state-of-the …

A large data set of 146 natural, synthetic and environmental chemicals belonging to a broad
range of structural classes have been tested for their relative binding affinity (expressed as …

A non-classical mechanism of binding in diborane (B2 H6) is derived quantum-mechanically
(B3LYP/6-311++ G**) using a dual-space analysis. High-resolution binding-energy spectra …

Gamma-ray positron annihilation spectra of the noble gases are simulated using
computational chemistry tools for the bound electron wavefunctions and plane-wave …

We investigate the possible use of families of momentum-space descriptors and of trivial
classical descriptors for the prediction of blood–brain barrier penetration, expressed as …