The computer-aided drug design field is constituted by a wide range of different approaches
that can be roughly classified as either ligand-or receptor-based techniques. In order to …

Molecular mechanics/Poisson–Boltzmann (Generalized-Born) surface area is one of the
most popular methods to estimate binding free energies. This method has been proven to …

The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …

Cysteine plays an essential role in cellular redox homoeostasis as a key constituent of the
tripeptide glutathione (GSH). A rate limiting step in cellular GSH synthesis is the availability …

Pathogenic mycobacteria pose a sustained threat to global human health. Recently,
cytochrome bcc complexes have gained interest as targets for antibiotic drug development …

The molecular mechanics/generalized Born surface area (MM/GBSA) has been widely used
in end-point binding free energy prediction in structure-based drug design (SBDD) …

Intoxications with organophosphorus compounds (OPCs) based chemical warfare agents
and insecticides may result in a detrimental overstimulation of muscarinic and nicotinic …

Abstract Vesicular monoamine transporter 2 (VMAT2) is responsible for packing monoamine
neurotransmitters into synaptic vesicles for storage and subsequent neurotransmission …

Drugs targeting adenosine receptors (AR) can provide treatment for diseases. We report the
identification of 7-(phenylamino)-pyrazolo [3, 4-c] pyridines L2–L10, A15, and A17 as low …

Focal adhesion kinase (FAK) is a 125 kDa nonreceptor tyrosine kinase that plays an
important role in many carcinomas. Thus, the targeting of FAK by small molecules is …