Abstract γ-aminobutyric acid, being a principle neuromediator in humans controlling the
inhibition signals, acts on the ligand-gated pentameric type A receptors to transmit their …

In addition to vaccines, antiviral drugs are essential for suppressing COVID-19. Although
several inhibitor candidates were reported for SARS-CoV-2 main protease, most are highly …

Computer-aided drug design methods such as docking, pharmacophore searching, 3D
database searching, and the creation of 3D-QSAR models need conformational ensembles …

Recent applications of seven-membered rings in drug design - ScienceDirect Skip to main
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Fast generation of plausible molecular conformations is central to molecular modeling. This
paper presents an approach to conformer generation that makes extensive use of the …

The so‐called magic methyl effect significantly boosts the bioactivities and physical
properties of pharmacologically active drugs. Direct introduction of the methyl group by C …

It is axiomatic in medicinal chemistry that optimization of the potency of a small molecule at a
macromolecular target requires complementarity between the ligand and target. In order to …

Computational conformational sampling underpins much of molecular modeling and design
in pharmaceutical work. The sampling of smaller drug-like compounds has been an active …

In recent years, large-scale structure-based virtual screening has attracted increasing levels
of interest for identification of novel compounds corresponding to potential drug targets. It is …

Indazole-and indole-carboxamides were discovered as highly potent, selective, competitive,
and reversible inhibitors of monoamine oxidase B (MAO-B). The compounds are easily …