Abstract:
:Aim: The explosion of data based technology has accelerated pattern mining. However, it is clear that quality and bias of data impacts all machine learning and modeling. Results & methodology: A technique is presented for using the distribution of first significant digits of medicinal chemistry features: logP, logS, and pKa. experimental and predicted, to assess their following of Benford's law as seen in many natural phenomena. Conclusion: Quality of data depends on the dataset sizes, diversity, and magnitudes. Profiling based on drugs may be too small or narrow; using larger sets of experimentally determined or predicted values recovers the distribution seen in other natural phenomena. This technique may be used to improve profiling, machine learning, large dataset assessment and other data based methods for better (automated) data generation and designing compounds.
journal_name
Future Med Chemjournal_title
Future medicinal chemistryauthors
García-Sosa ATdoi
10.4155/fmc-2019-0006subject
Has Abstractpub_date
2019-09-01 00:00:00pages
2247-2253issue
17eissn
1756-8919issn
1756-8927journal_volume
11pub_type
杂志文章abstract::PA-824 is an experimental anti-tubercular agent that has a novel mechanism of action. It is effective against both active and persistent forms of the disease and has recently shown early bactericidal activity in a Phase II clinical trial. This review summarizes recent studies on the mode of action of PA-824 and outlin...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.10.207
更新日期:2010-08-01 00:00:00
abstract::An α-carbonic anhydrases (CAs, EC 4.2.1.1) was recently discovered, cloned and characterized in the genome of the protozoan parasite Trypanosoma cruzi, the causative agent of Chagas disease, a neglected but widespread tropical disease. Inhibition of this α-CAs (TcCA) with anions, sulfonamides, sulfamates, thiols and h...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.15.185
更新日期:2016-01-01 00:00:00
abstract:AIM:Triterpenes are natural compounds, whose wide biological activity predestines them for application as promising new chemotherapeutics. In this paper, we report the results of our investigations into the substitution of oleanolic acid with aromatic and nitroaromatic moieties acting as bioreducing agents. RESULTS:Th...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2017-0154
更新日期:2018-03-01 00:00:00
abstract::Mammalian target of rapamycin (mTOR) belongs to the atypical kinase family of phosphatidylinositol-3-kinase-related kinase and function as a master regulators of the switch between catabolic and anabolic metabolism. In the last decade mTOR has emerged as a therapeutic target for various diseases such as cancer, inflam...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.10.233
更新日期:2010-10-01 00:00:00
abstract::Trichomonas vaginalis and Entamoeba histolytica are clinically important protozoa that affect humans. T. vaginalis produces sexually transmitted infections and E. histolytica is the causative agent of amebic dysentery. Metronidazole, a compound first used to treat T. vaginalis in 1959, is still the main drug used worl...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.09.59
更新日期:2009-07-01 00:00:00
abstract::Solomon Nwaka was born in Nigeria and grew up seeing at first hand the impact of neglected diseases. His research efforts have taken him across the globe, in both the developed and developing world. Following posts in academia, industry and at the Medicines for Malaria Venture, he is now at the WHO where he is engaged...
journal_title:Future medicinal chemistry
pub_type: 面试
doi:10.4155/fmc.11.99
更新日期:2011-09-01 00:00:00
abstract:BACKGROUND:4'-seleno-homonucleosides were synthesized as next-generation nucleosides, and their cellular phosphorylation was studied to confirm the hypothesis that bulky selenium atom can sterically hinder the approach of cellular nucleoside kinase to the 5'-OH for phosphorylation. RESULTS:4'-seleno-homonucleosides (n...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc.15.102
更新日期:2015-01-01 00:00:00
abstract::Mitochondria play a key role in ATP generation, redox homeostasis and regulation of apoptosis. Due to the essential role of mitochondria in metabolism and cell survival, targeting mitochondria in cancer cells is considered as an attractive therapeutic strategy. However, metabolic flexibility in cancer cells may enable...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc-2017-0011
更新日期:2017-06-01 00:00:00
abstract::Anthraquinones exhibit a unique anticancer activity. Since their discovery, medicinal chemists have made several structural modifications, resulting in the design and synthesis of a large number of novel anthraquinone compounds with different biological activities. In general, anthraquinone compounds have been conside...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2019-0322
更新日期:2020-04-01 00:00:00
abstract:AIM:Due to the complex nature of Alzheimer's disease, there is a renewed search for pleiotropic agents. RESULTS:Purine+coumarin hybrids have been synthesized and tested for the potential treatment of Alzheimer's disease. Hybrids 6, 4a-b, 14c and 14e inhibit significantly soybean lipoxygenase, whereas derivatives 14b, ...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc.14.158
更新日期:2015-01-01 00:00:00
abstract:BACKGROUND:GABA derivatives are important for the development of drugs for disorders of the CNS and PNS. RESULTS:We describe a simple synthesis of N-benzyl γ-phenyl-γ-aminobutyric acids, via the reductive amination of the corresponding γ-keto acids with benzylamines using ammonia borane. CONCLUSION:This procedure pro...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc.10.300
更新日期:2011-02-01 00:00:00
abstract:AIM:The design and synthesis of chromenopyrimidines as microtubule destabilizing agents. MATERIALS & METHODS:Novel chromenopyrimidines and chromenotriazolopyrimidines were prepared and evaluated for their cytotoxicity against MCF-7 cell line. The most potent compound was tested for its possible effect on tubulin inhib...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2017-0324
更新日期:2018-06-01 00:00:00
abstract:AIM:The use of 3D information has shown impact in numerous applications in drug design. However, it is often under-utilized and traditionally limited to specialists. We want to change that, and present an approach making 3D information and molecular modeling accessible and easy-to-use 'for the people'. METHODOLOGY/RES...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2016-0081
更新日期:2016-09-01 00:00:00
abstract::Aim: Eight coumarin derivatives (1a-h) obtained from natural (-)-mammea A/BB (1) and 13 synthetic coumarins (2-14) had their cytotoxicity and biological activity evaluated against Mycobacterium tuberculosis H37Rv reference strain and multidrug-resistant clinical isolates. Materials & methods: Anti-M. tuberculosis acti...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2018-0281
更新日期:2020-09-01 00:00:00
abstract::Several hundred genes associated or linked to obesity have been described in the scientific literature. Whereas many of these genes are potential targets for the treatment of obesity and associated conditions, none of them have permitted the developement of an efficient drug therapy. As proposed by the 'thrifty genoty...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc.10.263
更新日期:2010-12-01 00:00:00
abstract::The last 10 years have seen advances in automation and high-throughput biochemistry in the drug-discovery arena. However, these advances have not led to improvements in drug-discovery success. Drug programs must find new ways to identify superior compounds. Advances in label-free assay technologies may provide advanta...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.10.246
更新日期:2010-11-01 00:00:00
abstract::The development of novel pharmaceutical treatments for disorders of the cerebral vasculature is a serious unmet medical need. These vascular disorders are typified by a disruption in the delicate Rho signaling equilibrium within the blood vessel wall. In particular, Rho kinase overactivation in the smooth muscle and e...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.15.45
更新日期:2015-01-01 00:00:00
abstract::More research effort needs to be invested in antimicrobial drug development to address the increasing threat of multidrug-resistant organisms. The enzyme DHPS has been a validated drug target for over 70 years as the target for the highly successful sulfa drugs. The use of sulfa drugs has been compromised by the wides...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.13.97
更新日期:2013-07-01 00:00:00
abstract::The pharmacokinetic treatment strategy targets the drug molecule itself, aiming to reduce drug concentration at the site of action, thereby minimizing any pharmacodynamic effect. This approach might be useful in the treatment of acute drug toxicity/overdose and in the long-term treatment of addiction. Phase IIa contro...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.11.190
更新日期:2012-02-01 00:00:00
abstract:BACKGROUND:Inhibitors of Trypanosoma cruzi with novel mechanisms of action are urgently required to diversify the current clinical and preclinical pipelines. Increasing the number and diversity of hits available for assessment at the beginning of the discovery process will help to achieve this aim. RESULTS:We report t...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc.13.139
更新日期:2013-10-01 00:00:00
abstract::Systematic investigation of the lipidome will reveal new opportunities for disease diagnosis and intervention. However, lipidomic research has been hampered by the lack of molecular tools to track specific lipids of interest. Accumulating reports indicate lipid recognition can be achieved with properly constructed sho...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.13.66
更新日期:2013-05-01 00:00:00
abstract::An accelerated rate of natural-product discovery is critical for the future of ion channel pharmacology. For the full potential of natural products to be realized, an interdisciplinary initiative is required that combines chemical ecology and ion channel physiology. A prime source of future drug leads targeted to ion ...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.10.31
更新日期:2010-05-01 00:00:00
abstract::Platinum-based anticancer agents have been widely used in the clinic to successfully treat many different types of cancer. However, the therapeutic efficacy of platinum drugs is limited by serious side effects and the occurrence of inherent or acquired resistance of tumor cells. Nanoparticulate drug-delivery systems h...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc.09.112
更新日期:2009-11-01 00:00:00
abstract:AIM:The assumption in scaffold hopping is that changing the scaffold does not change the binding mode and the same structure-activity relationships (SARs) are seen for substituents decorating each scaffold. Results/methodology: We present the use of matched series analysis, an extension of matched molecular pair analys...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2016-0203
更新日期:2017-01-01 00:00:00
abstract::Structure-based virtual screening makes explicit or implicit use of 3D target structure information to detect novel active compounds. Results of nearly 300 currently available original applications have been analyzed to characterize the state-of-the-art in this field. Compound selection from docking calculations is mu...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc.12.18
更新日期:2012-04-01 00:00:00
abstract::Aim: To synthesize novel antiproliferative agents. Results & methodology: A variety of 1,4-pentadien-3-one derivatives bearing quinoxaline scaffolds was designed and synthesized and their antiproliferative activities were evaluated. Notably, compounds N3 and N4 exhibited markedly greater antiproliferative activities a...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2019-0371
更新日期:2020-08-01 00:00:00
abstract:BACKGROUND:Cucurbit[n]urils (CB[n]; n = 5, 6, 7, 8 or 10) are a family of macrocycles made from the acid-catalyzed condensation of glycoluril and formaldehyde. RESULTS:The synthesis of CB[n] using microwave radiation has been examined and the effect of acid type, reaction time and temperature on the distribution of pr...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc.09.118
更新日期:2010-02-01 00:00:00
abstract::Aim: Anticancer immunochemotherapy represents an attractive paradigm to improve therapeutic responses and reduce side effects. Results & methodology: Here, we show that a naturally occurring host defense peptide, HN-1 inhibited multiple malignant cells proliferation and tumor growth in a xenografted human breast tumor...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2019-0100
更新日期:2019-10-01 00:00:00
abstract::Sialic acid is associated with glycoproteins and gangliosides of eukaryotic cells. It regulates various molecular interactions, being implicated in inflammation and cancer, where its expression is regulated by sialyltransferases and sialidases. Angiogenesis, the formation of new capillaries, takes place during inflamm...
journal_title:Future medicinal chemistry
pub_type: 杂志文章,评审
doi:10.4155/fmc-2018-0298
更新日期:2018-12-01 00:00:00
abstract::Since their initial isolation from the marine alga Delisea pulchra, bromofuranones have been investigated as potential inhibitors of quorum sensing (QS) in various bacterial strains. QS is an important mechanism by which bacteria co-ordinate their molecular response to the environment. QS is intrinsically linked to ba...
journal_title:Future medicinal chemistry
pub_type: 杂志文章
doi:10.4155/fmc-2020-0244
更新日期:2020-11-01 00:00:00