The benzene moiety is the most prevalent ring system in marketed drugs, underscoring its
historic popularity in drug design either as a pharmacophore or as a scaffold that projects …

In the present work, we report compilation and analysis of 245 drugs, including small and
macromolecules approved by the US FDA from 2015 until June 2020. Nearly 29% of the …

We report on the development and validation of the OPLS4 force field. OPLS4 builds upon
our previous work with OPLS3e to improve model accuracy on challenging regimes of drug …

Selenium (Se)-containing compounds have emerged as potential therapeutic agents for the
treatment of a range of diseases. Through tremendous effort, considerable knowledge has …

Hypervalent aryliodoumiums are intensively investigated as arylating agents. They are
excellent surrogates to aryl halides, and moreover they exhibit better reactivity, which allows …

Understanding the noncovalent interactions (NCIs) among the residues of proteins and
nucleic acids, and between drugs and proteins/nucleic acids, etc., has extraordinary …

The electronic properties and relatively small size of fluorine endow it with considerable
versatility as a bioisostere and it has found application as a substitute for lone pairs of …

The chalcogen bond (ChB) is defined as a noncovalent interaction between the electron
density deficient region (so-called as σ or π hole) of a covalently bonded chalcogen atom …

Indacenodithienothiophene (IDTT)-based postfullerene electron acceptors, such as ITIC (2,
2′-[[6, 6, 12, 12-tetrakis (4-hexylphenyl)-6, 12-dihydrodithieno [2, 3-d: 2′, 3′-d′]-s …

Favorable molecular interactions between group 16 elements have been implicated in
catalysis, biological processes, and materials and medicinal chemistry. Such interactions …