Drug structures may be quantitatively compared based on 2D topological structural
considerations and based on 3D characteristics directly related to binding. A framework for …

ATP: shikimate 3-phosphotransferase catalyzes the fifth chemical reaction of shikimate
pathway. This metabolic route is responsible for the production of chorismate, a precursor of …

Influenza is a seasonal and serious health threat, and the recent outbreak of H7N9 following
the pandemic spread of H1N1 in 2009 has served to emphasize the importance of anti …

Odorant-binding protein (OBP) is a potential target for developing insect behavior control
agents due to its properties in transporting semiochemicals. In this study, 12 novel jasmonic …

Abstract Thirty-two new 3, 9-disubstituted eudistomin U derivatives were designed and
synthesized based on computer-aided drug discovery (CADD). Sixteen 3, 9-disubstituted …

There are several indices that provide an indication of different types on the performance of
QSAR classification models, being the area under a Receiver Operating Characteristic …

Coplanar polychlorinated biphenyls included in dioxin-like compounds are bio-accumulated
and adversely affect wildlife and human health. Although many researchers have studied …

For efficient structure-guided drug design, it is important to have an excellent understanding
of the quality of interactions between the target receptor and bound ligands. Identification …

Major depressive disorder is a critical public health problem with a lifetime prevalence of
nearly 17% in the United States. One potential therapeutic target is the interaction between …

Empirical scoring functions used in protein-ligand docking calculations are typically trained
on a dataset of complexes with known affinities with the aim of generalizing across different …