Synthesis, crystal structure, DFT study, in vitro and in silico molecular docking of novel bis (aroyl selenourea) derivatives

<i>OLEX2</i>: a complete structure solution, refinement and analysis program

Oleg V. Dolomanov, Luc J. Bourhis, Richard J. Gildea et al. · Journal of Applied Crystallography · 2009 · 31.6K citations

Natural Sciences, Chemistry, Analytical Chemistry +16

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry · 2009 · 25K citations · Full text

Pharmacy, Bioinformatics, Medicinal Chemistry +13

Electrophilicity Index

Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society · 1999 · 7.3K citations

Natural Sciences, Chemistry, Organic Chemistry +3

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

John P. Perdew, Robert G. Parr, Mel Levy et al. · Physical Review Letters · 1982 · 3K citations

Natural Sciences, Chemistry, Physics +13

Prediction of the Biological Activity Spectra of Organic Compounds Using the Pass Online Web Resource

Dmitry Filimonov, Alexey A. Lagunin, Tatyana A. Gloriozova et al. · Chemistry of Heterocyclic Compounds · 2014 · 1.3K citations

Pharmacy, Chemistry, Medicinal Chemistry +15