Abstract
Strategies for CADD vary depending on the extent of structural and other information available regarding the target (enzyme/receptor) and the ligands. Computer-aided drug design (CADD) is an exciting and diverse discipline where various aspects of applied and basic research merge and stimulate each other. In the early stage of a drug discovery process, researchers may be faced with little or no structure activity relationship (SAR) information. The process by which a new drug is brought to market stage is referred to by a number of names most commonly as the development chain or “pipeline” and consists of a number of distinct stages. To design a rational drug, we must firstly find out which proteins can be the drug targets in pathogenesis. In present review we reported a brief history of CADD, DNA as target, receptor theory, structure optimization, structure-based drug design, virtual high-throughput screening (vHTS), graph machines.
Highlights
All the world’s major pharmaceutical and biotechnology companies use computational design tools
Strategies for Computer-aided drug design (CADD) vary depending on the extent of structural and other information available regarding the target and the ligands
In present review we reported a brief history of CADD, DNA as target, receptor theory, structure optimization, structure-based drug design, virtual high-throughput screening, graph machines
Summary
All the world’s major pharmaceutical and biotechnology companies use computational design tools At their lowest level the contributions represent the replacement of crude mechanical models by displays of structure which are a much more accurate reflection of molecular reality capable of demonstrating motion and solvent effects [1,2,3]. Ras proteins are localized in the inner plasma membrane and are involved in the transduction of external stimuli to effect molecule Raf serine/threonine kinase [6] These proteins bind GDP/ GTP and possess intrinsic GTPase activity allowing inactivation following signal transduction in the normal cellular environment [7]. Fisher (1894); 1970s: Quantitative structure-activity relationships (QSAR), Limitations: 2-Dimensional, retrospective analysis; 1980s: Beginning of CADD Molecular Biology, X-ray crystallography, multi-dimensional NMR Molecular modeling, computer graphics; 1990s: Human genome Bioinformatics, Combinatorial chemistry, High-throughput screening. There are many theories, being the most relevant Hansch’s analysis that involves Hammett electronic parameters, Esteric parameters and logP parameters [15]
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