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Drug design
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==Definition== The phrase "drug design" is similar to [[ligand (biochemistry)|ligand]] design (i.e., design of a molecule that will bind tightly to its target).<ref name = "pmid8739258">{{cite journal | vauthors = Tollenaere JP | title = The role of structure-based ligand design and molecular modelling in drug discovery | journal = Pharmacy World & Science | volume = 18 | issue = 2 | pages = 56β62 | date = April 1996 | pmid = 8739258 | doi = 10.1007/BF00579706 | s2cid = 21550508 }}</ref> Although design techniques for prediction of binding affinity are reasonably successful, there are many other properties, such as [[bioavailability]], [[biological half-life|metabolic half-life]], and [[adverse drug reaction|side effects]], that first must be optimized before a ligand can become a safe and effective drug. These other characteristics are often difficult to predict with rational design techniques. Due to high attrition rates, especially during [[clinical trial|clinical phases]] of [[drug development]], more attention is being focused early in the drug design process on selecting candidate drugs whose [[physical chemistry|physicochemical]] properties are predicted to result in fewer complications during development and hence more likely to lead to an approved, marketed drug.<ref name="pmid26091267">{{cite journal | vauthors = Waring MJ, Arrowsmith J, Leach AR, Leeson PD, Mandrell S, Owen RM, Pairaudeau G, Pennie WD, Pickett SD, Wang J, Wallace O, Weir A | display-authors = 6 | title = An analysis of the attrition of drug candidates from four major pharmaceutical companies | journal = Nature Reviews. Drug Discovery | volume = 14 | issue = 7 | pages = 475β486 | date = July 2015 | pmid = 26091267 | doi = 10.1038/nrd4609 | s2cid = 25292436 }}</ref> Furthermore, [[in vitro]] experiments complemented with computation methods are increasingly used in early [[drug discovery]] to select compounds with more favorable [[ADME]] (absorption, distribution, metabolism, and excretion) and [[toxicological]] profiles.<ref name="pmid12963322">{{cite journal | vauthors = Yu H, Adedoyin A | title = ADME-Tox in drug discovery: integration of experimental and computational technologies | journal = Drug Discovery Today | volume = 8 | issue = 18 | pages = 852β861 | date = September 2003 | pmid = 12963322 | doi = 10.1016/S1359-6446(03)02828-9 }}</ref>
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