Molecular docking is a fast and efficient computational method for the prediction of the
binding mode and binding affinity between a ligand and a target protein at the atomic level …

Accurately computing the free energy for biological processes like protein folding or protein–
ligand association remains a challenging problem. Both describing the complex …

With the increase of the need to use more sustainable processes for the industry in our
society, the modeling of enzymes has become crucial to fully comprehend their mechanism …

Molecular docking is a computational method employed to estimate the binding between a
small ligand (the drug candidate) and a protein receptor that has become a standard part of …

The rapid development of molecular structural databases provides the chemistry community
access to an enormous array of experimental data that can be used to build and validate …

The molecule known as SF2575 from Streptomyces sp. is a tetracycline polyketide natural
product that displays antitumor activity against murine leukemia P388 in vivo. In the SF2575 …

Abstract The Glycine Transporter Type 1 (GlyT1) significantly impacts central nervous
system functions, influencing glycinergic and glutamatergic neurotransmission. Bitopertin …

Enzymes in the glutathione transferase (GST) superfamily catalyze the conjugation of
glutathione (GSH) to electrophilic substrates. As a consequence they are involved in a …

One of the fundamental challenges in designing drug molecule against a disease target or
protein is to predict binding affinity between target and drug or small molecule. In this review …

Matrix metalloproteinases (MMPs) have distinctive roles in various physiological and
pathological processes such as inflammatory diseases and cancer. This study explored the …