Currently, molecular docking is becoming a key tool in drug discovery and molecular
modeling applications. The reliability of molecular docking depends on the accuracy of the …

The rapid and accurate in silico prediction of protein-ligand binding free energies or binding
affinities has the potential to transform drug discovery. In recent years, there has been a …

Introduction: In pharmaceutical design where future drugs are developed by targeting a
specific chosen protein, the evaluation of ligand affinity is crucial. For this very purpose are a …

Because of the colossal global burden of diabetes, there is an urgent need for more effective
and safer drugs. We designed and synthesized a new series of aurone derivatives …

In this work, we present graph-convolutional neural networks for the prediction of binding
constants of protein–ligand complexes. We derived the model using multi task learning …

In structure-based virtual screening (SBVS), it is critical that scoring functions capture protein–
ligand atomic interactions. By focusing on the local domains of ligand binding pockets, a …

Essential oils (EOs) are a promising source for novel environmentally safe insecticides.
However, the structural diversity of their compounds poses challenges to accurately …

Abstract Culex quinquefasciatus Say, 1823 (Diptera: Culicidae) is a vector of pathogens and
parasites, whose form of control is the use of synthetic insecticides. However, the …

Spreading of the multidrug-resistant (MDR) strains of the one of the most harmful pathogen
Mycobacterium tuberculosis (Mtb) generates the need for new effective drugs. SQ109 …

Each of the∼ 20 000 proteins in the human proteome is a potential target for compounds
that bind to it and modify its function. The 3D structures of most of these proteins are now …