During the preliminary stage of a drug discovery project, the lack of druggability information
and poor target selection are the main causes of frequent failures. Elaborating on accurate …

Understanding protein sequence and structure is essential for understanding protein–
protein interactions (PPIs), which are essential for many biological processes and diseases …

Molecular modeling strategy was adopted to check the biological potential of the imine
based molecules against free radical, acetylcholine esterase and butyrylcholine esterase …

Understanding the process of ligand–protein recognition is important to unveil biological
mechanisms and to guide drug discovery and design. Enhanced-sampling molecular …

We introduce a new chemical space for drugs and drug-like molecules, exclusively based
on their in silico ADME behaviour. This ADME-Space is based on self-organizing map …

Background: Since the end of 2019, the etiologic agent SAR-CoV-2 responsible for one of
the most significant epidemics in history has caused severe global economic, social, and …

Aeromonas hydrophila, an opportunistic bacteria, causes several devastating diseases in
humans and animals, particularly aquatic species. Antibiotics have been constrained by the …

Lysine-specific histone demethylase 1 (LSD-1) is an epigenetic enzyme that oxidatively
cleaves methyl groups from monomethyl and dimethyl Lys4 of histone H3 and is highly …

Modern drug design relies on a detailed understanding of the molecular recognition process
by which biological partners such as a protein and a drug interact and bind to each other …

The major challenge in the development of affordable medicines from natural sources is the
unavailability of logical protocols to explain their mechanism of action in biological targets …