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The benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactions. / Zloh, Mire; Kirton, Stewart.

In: Future Medicinal Chemistry, Vol. 10, No. 4, 01.02.2018, p. 423–432.

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@article{45a3777cc8ac4e8fa9a6b84ce8072357,
title = "The benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactions",
abstract = "The research into the use of small molecules as drugs continues to be a key driver in the development of molecular databases, computer-aided drug design software and collaborative platforms. The evolution of computational approaches is driven by the essential criteria that a drug molecule has to fulfill, from the affinity to targets to minimal side effects while having adequate absorption, distribution, metabolism, and excretion (ADME) properties. A combination of ligand- and structure-based drug development approaches is already used to obtain consensus predictions of small molecule activities and their off-target interactions. Further integration of these methods into easy-to-use workflows informed by systems biology could realize the full potential of available data in the drug discovery and reduce the attrition of drug candidates.",
keywords = "computer-aided drug design, molecular docking, off-target interactions, target fishing",
author = "Mire Zloh and Stewart Kirton",
note = "Accepted for publication in a future issue of Future Medicinal Chemistry.",
year = "2018",
month = feb,
day = "1",
doi = "10.4155/fmc-2017-0151",
language = "English",
volume = "10",
pages = "423–432",
journal = "Future Medicinal Chemistry",
issn = "1756-8919",
publisher = "Future Science",
number = "4",

}

RIS

TY - JOUR

T1 - The benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactions

AU - Zloh, Mire

AU - Kirton, Stewart

N1 - Accepted for publication in a future issue of Future Medicinal Chemistry.

PY - 2018/2/1

Y1 - 2018/2/1

N2 - The research into the use of small molecules as drugs continues to be a key driver in the development of molecular databases, computer-aided drug design software and collaborative platforms. The evolution of computational approaches is driven by the essential criteria that a drug molecule has to fulfill, from the affinity to targets to minimal side effects while having adequate absorption, distribution, metabolism, and excretion (ADME) properties. A combination of ligand- and structure-based drug development approaches is already used to obtain consensus predictions of small molecule activities and their off-target interactions. Further integration of these methods into easy-to-use workflows informed by systems biology could realize the full potential of available data in the drug discovery and reduce the attrition of drug candidates.

AB - The research into the use of small molecules as drugs continues to be a key driver in the development of molecular databases, computer-aided drug design software and collaborative platforms. The evolution of computational approaches is driven by the essential criteria that a drug molecule has to fulfill, from the affinity to targets to minimal side effects while having adequate absorption, distribution, metabolism, and excretion (ADME) properties. A combination of ligand- and structure-based drug development approaches is already used to obtain consensus predictions of small molecule activities and their off-target interactions. Further integration of these methods into easy-to-use workflows informed by systems biology could realize the full potential of available data in the drug discovery and reduce the attrition of drug candidates.

KW - computer-aided drug design

KW - molecular docking

KW - off-target interactions

KW - target fishing

UR - http://www.scopus.com/inward/record.url?scp=85042358859&partnerID=8YFLogxK

U2 - 10.4155/fmc-2017-0151

DO - 10.4155/fmc-2017-0151

M3 - Article

VL - 10

SP - 423

EP - 432

JO - Future Medicinal Chemistry

JF - Future Medicinal Chemistry

SN - 1756-8919

IS - 4

ER -