Ligand- and Structure-Based Drug Design and Optimization using KNIME

被引：13

作者：

Mazanetz, Michael P. ^{[1
,2
]}

Goode, Charlotte H. F. ^{[2
]}

Chudyk, Ewa, I ^{[3
]}

机构：

[1] NovaData Solut Ltd, POB 639, Abingdon On Thames OX14 9JD, Oxon, England

[2] Univ Aberdeen, Dept Chem, Meston Bldg, Aberdeen AB24 3UE, Scotland

[3] Vertex Pharmaceut Europe Ltd, Modeling & Informat, 86-88 Jubilee Ave,Milton Pk, Abingdon On Thames, England

来源：

CURRENT MEDICINAL CHEMISTRY | 2020年 / 27卷 / 38期

关键词：

Hit expansion; virtual screening; predictive toxicology; ligand optimisation; data mining; KNIME; ADME modelling; big data; workflows; computer-aided drug design; WEB SERVICE INFRASTRUCTURE; DEVELOPMENT KIT CDK; SOURCE [!text type='JAVA']JAVA[!/text] LIBRARY; APPROVED DRUGS; HOMOLOGY MODEL; DATABASE; IDENTIFICATION; CHEMISTRY; INFORMATION; FRAGMENT;

D O I：

10.2174/0929867326666190409141016

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

In recent years there has been a paradigm shift in how data is being used to progress early drug discovery campaigns from hit identification to candidate selection. Significant developments in data mining methods and the accessibility of tools for research scientists have been instrumental in reducing drug discovery timelines and in increasing the likelihood of a chemical entity achieving drug development milestones. KNIME, the Konstanz Information Miner, is a leading open source data analytics platform and has supported drug discovery endeavours for over a decade. KNIME pro-vides a rich palette of tools supported by an extensive community of contributors to enable ligand and structure-based drug design. This review will examine recent developments within the KNIME platform to support small-molecule drug design and provide a perspective on the challenges and future developments within this field.

引用

页码：6458 / 6479

页数：22

共 50 条

[31] Structure-based drug design
Blundell, TL
[J]. NATURE, 1996, 384 (6604) : 23 - 26
[32] Structure-based drug design
Amzel, LM
[J]. CURRENT OPINION IN BIOTECHNOLOGY, 1998, 9 (04) : 366 - 369
[33] Structure-based drug design
Murcko, MA
Caron, PR
Charifson, PS
[J]. ANNUAL REPORTS IN MEDICINAL CHEMISTRY, VOL 34, 1999, 34 : 297 - 306
[34] STRUCTURE-BASED DRUG DESIGN
COLMAN, PM
[J]. CURRENT OPINION IN STRUCTURAL BIOLOGY, 1994, 4 (06) : 868 - 874
[35] Combining ligand and structure-based design
McGann, Mark
Skillman, Geoff
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233 : 214 - 214
[36] Exploiting ligand and receptor adaptability in rational drug design using dynamics and structure-based strategies
LaPlante, Steven R.
[J]. BIOACTIVE CONFORMATION I, 2007, 272 : 259 - 296
[37] Structure-based drug design remains a key method for drug discovery and optimization
Glaser, V
[J]. GENETIC ENGINEERING NEWS, 1996, 16 (12): : 1 - &
[38] Modeling antimalarial and antihuman African trypanosomiasis compounds: a ligand- and structure-based approaches
Jyoti Gahtori
Suyash Pant
Hemant Kumar Srivastava
[J]. Molecular Diversity, 2020, 24 : 1107 - 1124
[39] Novel FXa Inhibitor Identification through Integration of Ligand- and Structure-Based Approaches
Lagos, Carlos F.
Segovia, Gerardine F.
Nunez-Navarro, Nicolas
Faundez, Mario A.
Zacconi, Flavia C.
[J]. MOLECULES, 2017, 22 (10)
[40] Computer-aided drug design: Integration of structure-based and ligand-based approaches in drug design
Prathipati, Philip
Dixit, Anshuman
Saxena, Anil K.
[J]. CURRENT COMPUTER-AIDED DRUG DESIGN, 2007, 3 (02) : 133 - 148

← 1 2 3 4 5 →