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Chemoinformatics: Achievements and Challenges, a Personal View
2016
Molecules
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Computer-assisted structure elucidation and computer-assisted synthesis design have been attempted in the early years of chemoinformatics. ...
It has become clear that chemoinformatics can have applications in any field of chemistry and related sciences. ...
Acknowledgments: I gratefully acknowledge the contribution of an anonymous reviewer for his helpful comments and for providing additional references. ...
doi:10.3390/molecules21020151
pmid:26828468
fatcat:liarryjq5nearphstvytubcogq
Chemistry in Times of Artificial Intelligence
2020
ChemPhysChem
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, and the elucidation of the structure of molecules. ...
Chemoinformatics has found important applications in the fields of drug discovery, analytical chemistry, organic chemistry, agrichemical research, food science, regulatory science, material science, and ...
After ventures into experimental and theoretical chemistry I was fortunate to be able to develop the field of chemoinformatics together with inspiring colleagues. ...
doi:10.1002/cphc.202000518
pmid:32808729
fatcat:o2mnjpgo7vaepdbpom4otfdgae
Advancing Cheminformatics—A Theme Issue in Honor of Professor Jürgen Bajorath
2022
Molecules
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While cheminformatics problems have been actively researched since the early 1960s, as witnessed by the QSAR approaches developed by Toshio Fujita and Corwin Hansch [...] ...
Of course, structure activity relationship (SAR) and structure property relationship (SPR) research themselves are at the heart of cheminformatics and quantitative SAR studies, i.e., the mathematical modeling ...
Bajorath in a single phrase, it might be "method development for qualitative and quantitative structure activity/property relationships". ...
doi:10.3390/molecules27082542
pmid:35458738
pmcid:PMC9028174
fatcat:4dltbjc7jjeczkopt4zddokj4e
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
2003
Journal of chemical information and computer sciences
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, structure diagram generation, etc. ...
The Chemistry Development Kit (CDK) is a freely available open-source Java library for Structural Chemoand Bioinformatics. ...
ACKNOWLEDGMENT The authors would like to thank all members of the CDK project for their contributions, corrections, and helpful comments. ...
doi:10.1021/ci025584y
pmid:12653513
pmcid:PMC4901983
fatcat:owqxli2qi5dmnl637ualxiriji
Chemometrics in Medicine and Pharmacy
2012
Nova Biotechnologica et Chimica
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This minireview summarizes the basic ways of application of chemometrics in medicine and pharmacy. ...
The aim of this contribution is a brief presentation of versatile potentialities of contemporary chemometrical techniques and relevant software. ...
QSPR (Quantitative Structure -Property Relationships) connects the knowledge from biology, chemistry, physics, mathematics, and computer sciences with the aim of exploring properties of substances and ...
doi:10.2478/v10296-012-0002-3
fatcat:vznml2pjsre3vgc32jwsuw4bhm
Molecular Optimization Using Computational Multi-Objective Methods
2007
Zenodo
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Traditionally, standard chemoinformatics methods ignored this problem and focused on the sequential optimization of each single biological or chemical property (ie, a single objective). ...
This paper first presents a brief introduction to issues related to MOOP and then surveys the application of MOOP methods in the field of chemoinformatics. ...
recursive partitioning, QSAR quantitative structure-activity relationship, QSPR quantitative structure-property relationship. equivalent common substructures [13• ]. ...
doi:10.5281/zenodo.2555799
fatcat:r4d75kodwjatppw2z4yohbdsva
From chemical documentation to chemoinformatics: 50 years of chemical information science
2008
Journal of information science
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technology to chemical problems; and the use of statistical correlation methods for the prediction of molecular properties (called QSAR for quantitative structure-activity relationships). ...
For example, similarity and generic searching methods were developed to complement structure and substructure searching, and the much enhanced computer technology of the time enabled the widespread implementation ...
I thank Val Gillet and Wendy Warr for their comments on this paper. ...
doi:10.1177/0165551507084631
fatcat:3fdz6z6mizgthfjzsr4qty4fty
تطویر برنامج اعداد معلم الکیمیاء بکلیات التربیة فی ضوء المعلوماتیة الکیمیائیة chemoinformatics
2019
مجلة الجمعیة المصریة للتربیة العلمیة
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and QASR (the
well -known Quantitative structure -
activity relationship.
...
QSAR (Quantitative Structure
Activity Relationship) methods
.
ٚ ...
doi:10.21608/mktm.2019.114040
fatcat:pp3jnrtkfrdnvdlmxvifimju6m
Similarity methods in chemoinformatics
2009
Annual Review of Information Science and Technology
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a range of simpler, and computationally much less-demanding, approaches to the same end (Hinchcliffe, 2003; Leach, 2001) , and quantitative structure-activity relationship (QSAR) studies, which seek ...
relationships between chemical structure and biological activity. ...
doi:10.1002/aris.2009.1440430108
fatcat:3spez43we5bthe7nfzy45c3kka
Reviewing Ligand-Based Rational Drug Design: The Search for an ATP Synthase Inhibitor
2011
International Journal of Molecular Sciences
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In this paper, by describing the search for an ATP synthase inhibitor, we review two frequently used approaches in ligand-based drug design: The pharmacophore model and the quantitative structure-activity ...
Following major advances in the field of medicinal chemistry, novel drugs can now be designed systematically, instead of relying on old trial and error approaches. ...
QSAR QSAR, which stands for "quantitative structure-activity relationships", is a method that relates chemical structure to biological or chemical activity using mathematical models [31] . ...
doi:10.3390/ijms12085304
pmid:21954360
pmcid:PMC3179167
fatcat:rwsusxs7lnajdig3jmxek2wfoi
Theoretical and computational approaches to ligand-based drug discovery
2011
Frontiers in Bioscience
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Quantitative structure-properties relationships have been successfully used for several years in a vast number of fields. ...
Mathematical applications are then used to find quantitative relationships between the descriptors and the measured activities. ...
doi:10.2741/3788
pmid:21196231
fatcat:662k45uccfdedhxds332uresl4
Quantitative Methods in System-Based Drug Discovery
[chapter]
2016
Complex Systems, Sustainability and Innovation
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This is followed by a discussion on structure-based drug design and statistical tools for pharmaceutical research. ...
In this chapter, we provide an overview of quantitative methods for system-based drug discovery. ...
Structure-based approaches to drug design Modern medicinal chemistry methods and molecular modeling have been employed as powerful tools for the study of structure-activity relationships S"R [ ]. ...
doi:10.5772/65833
fatcat:r44luaviovb5dnda7jmr5wjxdm
Quantitative Structure–Selectivity Relationships in Enantioselective Catalysis: Past, Present, and Future
2019
Chemical Reviews
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This review summarizes strategies to employ quantitative structure-selectivity relationships (QSSR) in asymmetric catalytic reactions. ...
In the past two decades, chemoinformatics, the application of informatics to solve problems in chemistry, has increasingly influenced prediction of activity and mechanistic investigations of organic reactions ...
Specifically, his research includes using applied quantum chemistry to garner mechanistic insights in catalytic reactions and developing strategies incorporating chemoinformatics and machine learning to ...
doi:10.1021/acs.chemrev.9b00425
pmid:31886649
pmcid:PMC7018559
fatcat:pwz5fe5g3nhjtnl3bbxldffgsu
SMMRNA: a database of small molecule modulators of RNA
2013
Nucleic Acids Research
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We have also generated a 3D conformation database of ligands to support the structure and ligand-based screening. ...
The physicochemical properties of the ligands were further examined using OpenBabel descriptors, hierarchical clustering, binning partition and multidimensional scaling. ...
ACKNOWLEDGEMENTS The authors thank Dr Rethi Madathil for help in preparing the manuscript, Ms Isha for drawing additional structures and clustering analysis and Dr Kundan, Dr Ganesh and Mr Kiran for technical ...
doi:10.1093/nar/gkt976
pmid:24163098
pmcid:PMC3965028
fatcat:wfjlwufldvhelbbsllpfw2nrsu
Natural product drug discovery in the artificial intelligence era
2022
Chemical Science
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Their unique characteristics and structural diversity continue to marvel scientists for developing NP-inspired medicines, even... ...
Natural products (NPs) are primarily recognized as privileged structures to interact with protein drug targets. ...
More recently, 3D fingerprints have been reported to predict and rank the biological activities from chemical structures, the so-called Quantitative Structure-Activity/Property Relationship (QSA/PR) models ...
doi:10.1039/d1sc04471k
pmid:35282622
pmcid:PMC8827052
fatcat:jyfupubc2bgb7p4v6b62apgtfq
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