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Molecular recognition is mediated by three main factors: surface complementarity, thermodynamics, and associated physicochemical properties. These principles are responsible for ligand–target binding and therefore serve as the foundation for the design of new biologic ...

Macromolecular X-ray crystallography is an important and powerful technique in drug discovery, used by pharmaceutical companies in the discovery process of new medicines. The detailed analysis of crystal structures of protein–ligand complexes allows the study of the specific in ...

During the last decade, Virtual Screening (VS) has definitively established itself as an important part of the drug discovery and development process. VS involves the selection of likely drug candidates from large libraries of chemical structures by using computational methodolo ...

A critical step in the drug discovery process is the identification of high-affinity ligands for macromolecular targets, and, over the last 10 years, NMR spectroscopy has become a powerful tool in the pharmaceutical industry. Instrumental improvements in recent years have contribut ...

Solid Phase Organic Synthesis (SPOS) has become a powerful tool for the preparation of compound libraries used for screening efforts in Chemical Biology. While different types of screening libraries have become commercially available through several vendors, the elaboration of a h ...

The receptor concept is the primary theoretical basis for modern pharmacology. Drugs, hormones, neurotransmitters, toxin, and other biologically active substances are referred to as ligands. Ligands exert their actions by way of interaction with receptors/macromolecules. The ...

In the last few years, genomic tools have been incorporated in natural product approaches to drug discovery, including understanding mechanisms of action which cannot be elucidated from phenotypic screens such as cell viability assays. The characterization of perturbed biologi ...

Scintillation proximity assay (SPA) is a homogenous and versatile technology for the simple and sensitive detection of the interaction of protein targets with their ligands. Herein, we described a SPA assay developed to identify compounds that bind to human fatty acid amide hydrolase (F ...

Secondary drug screening methods are described for determining the relative degree of non-covalent binding between drug candidates and a protein of therapeutic interest by gel centrifugation chromatography using GPC spin columns for isolating the protein–drug complexes, un ...

Using frontal affinity chromatography coupled to mass spectrometry (FAC–MS) we have established a general stereoselective detection and screening method of intact racemates which can generate binding affinity information about the individual enantiomers that is also appl ...

Biosensors represent an interesting tool in the search of bioactive compounds. In particular, optical sensors based on Surface Plasmon Resonance transduction (SPR) allow monitoring of biomolecular interaction in real time and without any labelling of the interactants. The biose ...

The several advantages that capillary electrophoresis (CE) offers in the study of protein folding, protein–ligand and protein–protein interactions, render this methodology appealing in several areas. In this chapter, a specific example is reported, where the use of affinity CE (ACE) ...

Small molecules possess the ability to interact with proteins and perturb their specific functions, a property that has been exploited for numerous research applications and to produce therapeutic agents in disease treatment. However, commonly utilized mass spectrometry-bas ...

Fluorescence-based biochemical assays are sensitive and convenient to use; therefore, they are widely employed for enzyme assays and molecular interaction studies. However, when this method is applied for screening of a compound library for drug discovery, high fluorescence comp ...

Isothermal titration and differential scanning calorimetry are valuable tools for characterising protein targets, and their interactions with ligands, during the drug discovery process. The parameters obtained from these techniques: ▵ΔH, ▵ΔG, ▵ΔS, and ▵ΔC p, are properties of the e ...

Low-throughput screening for bioactive substances often represents the only way to discover new ligands of a drug target. This limits the number of compounds that can be tested for bioactivity. In such a situation, the design of small, focused compound libraries provides an alternative to the ...

Enzymes, the catalytic proteins, are playing pivotal roles in regulating basic cell functions. Drugs that inhibit enzyme activities cover varying aspects of diseases and offer potential cures. One of the major technologies used in the drug discovery industry for finding the enzyme inhi ...

Tremendous technological advances in peptide synthesis and modification in recent years have resolved the major limitations of peptide-based vaccines. B-cell epitopes are major components of these vaccines (besides having other biological applications). Researchers ha ...

In vaccine design, databases and in silico tools play different but complementary roles. Databases collect experimentally verified vaccines and vaccine components, and in silico tools provide computational methods to predict and design new vaccines and vaccine components. Vac ...

This minireview focuses on recent developments in the application of molecular dynamics to drug design. Recent applications of endpoint free-energy computational methods such as molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) and generalized Born surface ar ...