The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …

During the 1980s, advances in the abilities to perform computer simulations of chemical and
biomolecular systems and to calculate free energy changes led to the expectation that such …

In structure-based drug design, scoring functions are often employed to evaluate protein–
ligand interactions. A variety of scoring functions have been developed so far, and thus …

Our comparative assessment of scoring functions (CASF) benchmark is created to provide
an objective evaluation of current scoring functions. The key idea of CASF is to compare the …

Scoring functions are widely applied to the evaluation of protein− ligand binding in structure-
based drug design. We have conducted a comparative assessment of 16 popular scoring …

Accelerating the drug discovery process requires predictive computational protocols
capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking …

Molecular docking programs are widely used modeling tools for predicting ligand binding
modes and structure based virtual screening. In this study, six molecular docking programs …

Scoring functions are often applied in combination with molecular docking methods to
predict ligand binding poses and ligand binding affinities or to identify active compounds …

Molecular docking is the most practical approach to leverage protein structure for ligand
discovery, but the technique retains important liabilities that make it challenging to deploy on …

Green synthesis of silver nanoparticles (AgNPs) was synthesized from fresh garlic extract
coupled with isoniazid hydrazide (INH), a commonly used antibiotic to treat tuberculosis. A …