Structural analysis of modern pharmaceutical practices allows for the identification of two
rapidly growing trends: the introduction of tailor‐made amino acids and the exploitation of …

The history of the human immunodeficiency virus (HIV)/AIDS therapy, which spans over 30
years, is one of the most dramatic stories of science and medicine leading to the treatment of …

Analysis of macromolecular/small-molecule binding pockets can provide important insights
into molecular recognition and receptor dynamics. Since its release in 2011, the POVME …

Shape-based methods for aligning and scoring ligands have proven to be valuable in the
field of computer-aided drug design. Here, we describe a new shape-based flexible ligand …

Metal carbenes have proven to be one of the most important and useful intermediates in
organic synthesis, but catalytic asymmetric reactions involving metal carbenes are still …

Despite the considerable advances in medical and pharmaceutical research during the past
years, diseases caused by viruses have remained a major burden to public health. Virtual in …

Conspectus This Account provides an overview of a multidisciplinary consortium focused on
structure-based strategies to devise small molecule antagonists of HIV-1 entry into human T …

Herein we describe the synthesis and properties of substituted phenylaminopyrrolo [1, 2-a]
quinoxaline-carboxylic acid derivatives as a novel class of potent inhibitors of the human …

Mutations in GJB2 (gap junction protein, beta-2) are the major cause of autosomal recessive
non-syndromic hearing loss. A few allele variants of this gene also cause autosomal …

In our attempt to optimize the lead HIV-1 entry antagonist, NBD-11021, we present in this
study the rational design and synthesis of 60 new analogues and determination of their …