By Wei Zhang
This specified quantity examines computer-aided drug discovery (CADD), a vital portion of smooth drug discovery courses that's greatly applied to id and optimize bioactive compounds for the advance of recent medicinal drugs. With a spotlight at the tools which are well-known within the early level of drug discovery, chapters discover machine simulation, constitution prediction, conformational sampling, binding web site mapping, docking and scoring, in silico screening, and fragment-based drug layout. as well as the cutting-edge theoretical inspiration, this publication additionally contains step by step, with ease reproducible computational protocols in addition to examples of varied CADD options. the constraints and capability pitfalls of alternative computational tools are mentioned through specialists, and information and recommendation for his or her purposes are suggested.
useful and thorough, Computer-Aided Drug Discovery serves as an excellent addition to the Methods in Pharmacology and Toxicology sequence, guiding researchers towards their lab’s ambitions with this fascinating and flexible technology.
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Additional info for Computer-Aided Drug Discovery
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A polypeptide chain is comprised of many peptides, or reduced amino acids, bound in a serial fashion through covalent bonds. Many polypeptide chains can be held together through non-covalent interactions in quaternary structures of protein assemblies or complexes. In this review, we focus on protein molecules comprised of only one chain. Single-chain proteins are predominantly the subject of PSP and structure modeling in general (structure modeling of protein complexes is known as protein–protein docking and is beyond the subject of this review).
The more challenging version of this problem, is known as de novo PSP (also referred to as ab initio PSP or template-free modeling, where de novo or free indicates the absence of a known structural template after which to model the unknown structure of the target protein sequence). While early investigations in silico pursued protein structure modeling with classic templates, such as Molecular Dynamics (MD), by now the most successful methods for de novo PSP build on the Metropolis Monte Carlo (MC) template .