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What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry
2014
Journal of Cheminformatics
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Here we greatly enhance the performance of MMPA for activity prediction by extending to Matched Molecular Series [3, 4] . ...
It will be shown that it is possible to predict, with a known degree of accuracy, what R group should increase/ decrease the activity of interest, given an observed ordering of activities for a matched ...
doi:10.1186/1758-2946-6-s1-o5
pmid:24765128
pmcid:PMC3980175
fatcat:uecahvdj7vaelneyyurb6c5blu
Designing the next generation of medicines for malaria control and eradication
2013
Malaria Journal
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Sustained investment over the next decade in discovery and development of new molecules is essential to enable the long-term delivery of the medicines needed to combat malaria. ...
For the parts of the world where the current gold standard artemisinin combination therapies are active, significant improvements can still be made: for example combination medicines which allow for single ...
On the positive side, success rates for finding new chemical series have increased with improvements in high-throughput screening using live parasites and the use of large, wide-diversity compound collections ...
doi:10.1186/1475-2875-12-187
pmid:23742293
pmcid:PMC3685552
fatcat:zblw6r6i6jc6tebf3q76mifzey
Deciphering next-generation pharmacogenomics: an information technology perspective
2014
Open Biology
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Othman a,c a Department of Molecular Medicine, Faculty of Medicine, University of Malaya, 50603 Kuala Lumpur, Malaysia, b Department of Chemistry, Faculty of Science, University of Malaya, 50603 Kuala ...
patients and 10 matched controls using a panel of 742 miRNAs PCRbased assay. ...
Data of predicted structure is used to verify which promoter elements could be essential for properdin expression. ...
doi:10.1098/rsob.140071
pmid:25030607
pmcid:PMC4118603
fatcat:xy235o2vqbbghj6dngqtrjse3m
2015 Golden Helix Symposium - Next Generation Pharmacogenomics. March 11-13, 2015, Kuala Lumpur, Malaysia: Abstracts
2015
Public Health Genomics
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Othman a,c a Department of Molecular Medicine, Faculty of Medicine, University of Malaya, 50603 Kuala Lumpur, Malaysia, b Department of Chemistry, Faculty of Science, University of Malaya, 50603 Kuala ...
of antioxidant status by GBR and what transcriptional mechanisms they regulate, using HepG2 cells. ...
Although several molecular studies were conducted, but the precise signaling molecular pathway that attributes to this phenomenon remains elusive. ...
doi:10.1159/000381430
pmid:25823950
fatcat:3lluvaoguzhjvbs7oi6aqhtfna
Navigating the Rapids: The Development of Regulated Next-Generation Sequencing-Based Clinical Trial Assays and Companion Diagnostics
2014
Frontiers in Oncology
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standards for the same. ...
The review will conclude with a series of strategic questions that face drug developers and a discussion of the likely future course of NGS-based CDx development efforts. ...
ACKNOWLEDGMENTS We thank Steven Engel, Ken Emancipator, and Mya Thomae for reading the manuscript and making helpful suggestions. ...
doi:10.3389/fonc.2014.00078
pmid:24860780
pmcid:PMC4029014
fatcat:2p6ne7rdnffgxnvzug7bis6atu
A Next Generation Connectivity Map: L1000 Platform And The First 1,000,000 Profiles
[article]
2017
bioRxiv
pre-print
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The 1.3 million L1000 profiles described here, as well as tools for their analysis, are available at https://clue.io. ...
We further show that the expanded CMap can be used to discover mechanism of action of small molecules, functionally annotate genetic variants of disease genes, and inform clinical trials. ...
In principle, multi-targeted compounds could have desirable therapeutic benefits, and the CMap could be used to guide medicinal chemistry toward such dual activities. ...
doi:10.1101/136168
fatcat:lm5obdt2hjaj3kraonfe6fggoq
Recent advances in i-Gene tools and analysis: microarrays, next generation sequencing and mass spectrometry
2011
Indian Journal of Biochemistry & Biophysics
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Recent advances in technology and associated methodology have made the current period one of the most exciting in molecular biology and medicine. ...
In this review, we discuss the application of modern 'High-Throughput' molecular biological technologies such as 'Microarrays' and 'Next Generation Sequencing' to scientific and biomedical research as ...
Prior to this, we review the 'DNA makes RNA makes Protein' paradigm and its use as a information flow model for i-Gene analysis and then data processing and analysis operations. ...
pmid:22053690
fatcat:mpe6wtusvjgvbcpcpumkpdi2ym
Review of third and next generation synchrotron light sources
2005
Journal of Physics B: Atomic, Molecular and Optical Physics
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, chemistry and biology, for example. ...
, x-ray free electron laser) can take us further into the future, to provide the unique synchrotron light that is so highly prized for today's studies in science in such fields as materials science, physics ...
Acknowledgments We thank Professor Dr Horst Schmidt-Böcking for inviting us to contribute this paper and our numerous colleagues who have grown the SR field over the last decades into a large diverse science ...
doi:10.1088/0953-4075/38/9/022
fatcat:6lbueln4fzdinbn6vgzf2vzbbi
Impact of Next-Generation Technologies on Exploring Socioeconomically Important Parasites and Developing New Interventions
[chapter]
2014
Msphere
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and genomes of these parasites, (iii) provides some recent examples of applications, and (ivii) emphasizes the prospects of fundamental biological explorations of parasites using these technologies for ...
2 Summary High-throughput molecular and computer technologies have become instrumental for systems biological explorations of pathogens, including parasites. ...
Liu Z., Liu Q., Pesce J. et al. (2004) Requirements for the development of IL-4-producing T cells during intestinal nematode infections: what it takes to make a Th2 cell in vivo. ...
doi:10.1007/978-1-4939-2004-4_31
pmid:25399114
fatcat:viyzkpcf2fcn5exyx2ixq3cfw4
Self‐Healing Hydrogels: The Next Paradigm Shift in Tissue Engineering?
2019
Advanced Science
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Given their durability and long-term stability, self-healable hydrogels have, in the past few years, emerged as promising replacements for the many brittle hydrogels currently being used in preclinical ...
Here, the recent progress in the development of multifunctional and self-healable hydrogels for various tissue engineering applications is discussed in detail. ...
The prospect of such self-healable android-like robots is certainly of huge interest for governments worldwide, being potentially useful for militaries preparing for the challenges of the next century ...
doi:10.1002/advs.201801664
pmid:31453048
pmcid:PMC6702654
fatcat:7tslhmyhprgwdfoqtd6yue72t4
Follow-up: Prospective compound design using the 'SAR Matrix' method and matrix-derived conditional probabilities of activity
2015
F1000Research
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Gupta-Ostermann D, Bajorath J: The 'SAR Matrix' method and its extensions for applications in medicinal chemistry and chemogenomics [v2; ref status: indexed, http://f1000r.es/3rg]. ...
Follow-up: Prospective compound design using the 'SAR Matrix' method and matrix-derived conditional probabilities of activity [version 1; referees: 3 approved, 1 approved with reservations] 2015, :75 ( ...
Preeti Iyer, and Jenny Balfer for valuable contributions to the development of the SARM approach and activity prediction methods. ...
doi:10.12688/f1000research.6271.1
pmid:25949808
pmcid:PMC4406192
fatcat:ownjnvh4j5bkfapdvqulxdqa5e
Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?
2014
Drug Discovery Today
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The influence of activity cliffs in medicinal chemistry applications is extensively documented. ...
In this review, the duality of activity cliffs in medicinal chemistry and computational approaches is addressed, with emphasis on the rationale and potential solutions for handling the 'ugly face' of activity ...
are particularly relevant for medicinal chemistry applications. ...
doi:10.1016/j.drudis.2014.02.003
pmid:24560935
fatcat:5dieee6zvjemzkghtlukdhrfbi
Triazole–Dithiocarbamate Based Selective Lysine Specific Demethylase 1 (LSD1) Inactivators Inhibit Gastric Cancer Cell Growth, Invasion, and Migration
2013
Journal of Medicinal Chemistry
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In the current study, we designed and synthesized five series of 1,2,3-triazole-dithiocarbamate hybrids and screened their inhibitory activity toward LSD1. ...
We found that some of these compounds, especially compound 26, exhibited the most specific and robust inhibition of LSD1. ...
, which is particularly important for the prospective use of the method. ...
doi:10.1021/jm401002r
pmid:24131029
pmcid:PMC3881423
fatcat:xstl4fikrja2fiamubdpwav4lu
Pursuing the leadlikeness concept in pharmaceutical research
2004
Current Opinion in Chemical Biology
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medicinal chemistry can be found need to become cost effective. ...
More recently, the need to go further in defining what makes a good lead has been recognised with the concept of leadlikeness. ...
doi:10.1016/j.cbpa.2004.04.003
pmid:15183323
fatcat:pp4knrycoje5dagzbyhbowxofu
Software and resources for computational medicinal chemistry
2011
Future Medicinal Chemistry
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CADD provides valuable insights into experimental findings and mechanism of action, new suggestions for molecular structures to synthesize, and can help make cost-effective decisions before expensive synthesis ...
Computational medicinal chemists can take advantage of all kinds of software and resources in the computer-aided drug design field for the purposes of discovering and optimizing biologically active compounds ...
The list of compounds that matches the pharmacophore query should be evaluated for promiscuous matches, such as highly flexible, feature-rich molecules. ...
doi:10.4155/fmc.11.63
pmid:21707404
pmcid:PMC3413324
fatcat:csjirmoxcfhntfhgirqdm3hjae
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