On various metrics used for validation of predictive QSAR models with applications in virtual screening and focused library design.

abstract：AIM AND OBJECTIVE:Flap endonuclease-1 (FEN1) plays a central role in DNA replication and DNA damage repair process. In mammals, FEN1 functional sites variation is related to cancer and chronic inflammation, and supports the role of FEN1 as a tumor suppressor. However, FEN1 is overexpressed in multiple types of cancer c...

journal_title：Combinatorial chemistry & high throughput screening

authors： Liu SB,Qiu XQ,Guo WQ,Li JL,Su Q,Du JH,Hu HJ,Wang XX,Song YH,Lou X,Xu XB

更新日期：2019-01-01 00:00:00

abstract：:Two approaches were utilized to increase the throughput of pulsed ultrafiltration assays of ligand binding to human serum albumin, reducing the volume of the ultrafiltration chamber and combining pulsed ultrafiltration with high performance liquid chromatography-atmospheric pressure chemical ionization mass spectromet...

journal_title：Combinatorial chemistry & high throughput screening

authors： Gu C,Nikolic D,Lai J,Xu X,van Breemen RB

更新日期：1999-12-01 00:00:00

abstract：:This review describes the design process from conception through realisation and optimisation of a minibody'--a minimised antibody. The result was a proteinaceous molecule of novel fold and metal binding activity. We explain how combinatorial approaches, using phage display libraries, were used to randomise loop regio...

journal_title：Combinatorial chemistry & high throughput screening

authors： Vaughan CK,Sollazzo M

更新日期：2001-08-01 00:00:00

abstract：:Cell-based screening using phenotypic assays is a useful means of identifying bioactive chemicals for use as tools to elucidate complex cellular processes. However, the chemicals must display sufficient selectivity and their targets have to be identified. We describe how cell-based screening assays can be designed to ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Schriemer DC,Kemmer D,Roberge M

更新日期：2008-09-01 00:00:00

abstract：OBJECTIVE:The aim of this study areto screen MicroRNAs (miRNAs) related to the prognosis of lung adenocarcinoma (LUAD) and to explore the possible molecular mechanisms. METHODS:The data for a total of 535 patients with LUAD data were downloaded from The Cancer Genome Atlas (TCGA) database. The miRNAs for LUAD prognosi...

journal_title：Combinatorial chemistry & high throughput screening

authors： Wang W,Liu B,Duan X,Feng X,Wang T,Wang P,Ding M,Zhang Q,Feng F,Wu Y,Yao W,Wang Q,Yang Y

更新日期：2020-01-01 00:00:00

abstract：OBJECTIVE:Osteopontin (OPN), a phosphorylated sialoprotein, has been shown to overexpress in a variety of cancers and to contribute tumor progression and metastasis by increasing cell migration and adhesion. In the current study, we aimed to investigate the prognostic and predictive role of OPN in patients with advance...

journal_title：Combinatorial chemistry & high throughput screening

authors： Yazici O,Dogan M,Ozal G,Aktas SH,Demirkazik A,Utkan G,Senler FC,Icli F,Akbulut H

更新日期：2020-09-02 00:00:00

abstract：:The Emory Chemical Biology Discovery Center (ECBDC) aims to accelerate high throughput biology and translation of biomedical research discoveries into therapeutic targets and future medicines by providing high throughput research platforms to scientific collaborators worldwide. ECBDC research is focused at the interfa...

journal_title：Combinatorial chemistry & high throughput screening

authors： Johns MA,Meyerkord-Belton CL,Du Y,Fu H

更新日期：2014-03-01 00:00:00

abstract：:Therapeutic options for many infections are extremely limited and at crisis point. We run the risk of entering a second pre-antibiotic era. There had been no miracle drug for the patients infected by resistant microbial pathogens. Most of the very few new drugs under development have problems with their toxicity, or p...

journal_title：Combinatorial chemistry & high throughput screening

authors： Phougat N,Khatri S,Singh A,Dangi M,Kumar M,Dabur R,Chhillar AK

更新日期：2014-01-01 00:00:00

abstract：:Chromatographic fingerprinting technique of traditional Chinese medicine (TCM) has proved to be a comprehensive strategy for assessing the intact quality of herbal medicine. In general, one could use the chromatographic techniques to obtain a relatively complete picture of herbal medicines, which are in common called ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Liang YZ,Xie PS,Chan K

更新日期：2010-12-01 00:00:00

abstract：:Substructural Molecular Fragments (SMF) method was applied for computer-aided design of new compounds potentially possessing high anti-HIV activities: tetrahydroimidazobenzodiazepinone (TIBO) derivatives and 1-[2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) derivatives. Using available experimental data, the SMF...

journal_title：Combinatorial chemistry & high throughput screening

authors： Varnek A,Solov'ev VP

更新日期：2005-08-01 00:00:00

abstract：:African trypanosomes are the causative agent of sleeping sickness. The therapeutics used to control and treat the disease are very ineffective and thus, the development of improved drugs is urgently needed. Recently, new strategies for the design of novel trypanocidals have been put forward. Among them are techniques ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Adler A,Forster N,Homann M,Göringer HU

更新日期：2008-01-01 00:00:00

abstract：AIM AND OBJECTIVE:Lung cancer is a highly heterogeneous cancer, due to the significant differences in molecular levels, resulting in different clinical manifestations of lung cancer patients there is a big difference. Including disease characterization, drug response, the risk of recurrence, survival, etc. Method:Clin...

journal_title：Combinatorial chemistry & high throughput screening

authors： Guo B,Zheng Q

更新日期：2018-01-01 00:00:00

abstract：BACKGROUND:Topological indices have numerous implementations in chemistry, biology and in lot of other areas. It is a real number associated to a graph, which provides information about its physical and chemical properties and their correlations. For a connected graph H, the degree distance defined as DD(H)=∑_(\{h_1,h_...

journal_title：Combinatorial chemistry & high throughput screening

authors： Imran M,Akhtar S,Ahmad U,Ahmad S,Bilal A

更新日期：2020-12-24 00:00:00

abstract：:Mitochondria are the center of metabolism and the critical role of aberrant mitochondrial fission in the onset and progression of a wide range of human diseases such as neurodegenerative disorders, cardiovascular disease, ischemic stroke and diabetes, is slowly becoming recognized. Under physiological conditions, mito...

journal_title：Combinatorial chemistry & high throughput screening

authors： Hanumanthappa P,Rajanikant GK

更新日期：2014-01-01 00:00:00

abstract：AIM AND OBJECTIVE:To determine the mechanisms present in the etiopathogenesis of nasal polyposis. It is not clear whether amino acids contribute in a causal way to the development of the disease. Therefore, the aim of this study was to determine the plasma-free amino acid profile in patients with nasal polyposis and to...

journal_title：Combinatorial chemistry & high throughput screening

authors： Celik M,Şen A,Koyuncu İ,Gönel A

更新日期：2019-01-01 00:00:00

abstract：AIM AND OBJECTIVE:In ancient China, rice bran was used to treat diabetes and hyperlipidemia. The aim of this paper is to explore the active compounds and underlying mechanism of rice bran petroleum ether extracts (RBPE) against diabetes using network pharmacology. MATERIALS AND METHODS:Gas chromatography-mass spectrom...

journal_title：Combinatorial chemistry & high throughput screening

authors： Huang X,Zhang M,Wu H,Wang X,Xu F

更新日期：2020-08-21 00:00:00

abstract：:Recent studies have suggested that both constitutive androstane receptor (CAR) and pregnane X-receptor (PXR) are involved in the induction of rat liver microsomal cytochrome P-450 (CYP) 2B and 3A through a mechanism called cross-talk. In this study we intend to determine if a PXR-reporter gene assay could be used for ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Cui X,Thomas A,Montgomery D,Gu C,Morrison RA,White RE,Cheng KC

更新日期：2005-06-01 00:00:00

abstract：:Chromosome analysis has been a cornerstone both for the identification of genetic defects that predispose to a variety of genetic syndromes as well as for the analysis of cancer progression. The relatively low resolution of metaphase chromosomes, however, only allows characterization of major genetic events which are ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Cowell JK

更新日期：2004-09-01 00:00:00

abstract：AIMS AND OBJECTIVE:The infectious disease treatment remains a challenging concern owing to the increasing number of pathogenic microorganisms associated with resistance to multiple drugs. A promising approach for combating microbial infection is to combine two or more known bioactive heterocyclic pharmacophores in one ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Tratrat C

更新日期：2020-01-01 00:00:00

abstract：:Most essential functions are associated with various protein-protein interactions, particularly the cytokine-receptor interaction. Knowledge of the heterogeneous network of cytokine- receptor interactions provides insights into various human physiological functions. However, only a few studies are focused on the compu...

journal_title：Combinatorial chemistry & high throughput screening

authors： Wei L,Zou Q,Liao M,Lu H,Zhao Y

更新日期：2016-01-01 00:00:00

abstract：:The transmembrane metzinkin-proteases of the ADAM (a disintegrin and a metalloproteinase)-family ADAM10 and ADAM 17 are both implicated in the ectodomain shedding of various cell surface molecules including the IL6-receptor and the transmembrane chemokines CX3CL1 and CXCL16. These molecules are constitutively released...

journal_title：Combinatorial chemistry & high throughput screening

authors： Ludwig A,Hundhausen C,Lambert MH,Broadway N,Andrews RC,Bickett DM,Leesnitzer MA,Becherer JD

更新日期：2005-03-01 00:00:00

abstract：:The breast cancer resistant protein (BCRP) is an important transporter and its inhibitors play an important role in cancer treatment by improving the oral bioavailability as well as blood brain barrier (BBB) permeability of anticancer drugs. In this work, a computational model was developed to predict the compounds as...

journal_title：Combinatorial chemistry & high throughput screening

authors： Belekar V,Lingineni K,Garg P

更新日期：2015-01-01 00:00:00

abstract：BACKGROUND:In recent years, Staphylococcus aureus have developed resistance to medicines used for the treatment of human infections. Therefore, the search for antibacterial agents of high potency against Staphylococcus aureus is of great concern. Peptide deformylase (PDF), a metalloprotease catalyzing the removal of a ...

journal_title：Combinatorial chemistry & high throughput screening

authors： Liang L,Zhou Q,Hao Z,Wang F,Zhu Y,Lin Q,Gao J

更新日期：2018-01-01 00:00:00

abstract：:A comparative structure-affinity study of anthraquinone dyes adsorption on cellulose fibre is presented in this paper. We used receptor-dependent 4D-QSAR methods based on grid and neural (SOM) methodology coupled with IVEPLS procedure. The applied RD 4D-QSAR approach focuses mainly on the ability of mapping dye proper...

journal_title：Combinatorial chemistry & high throughput screening

authors： Bak A,Wyszomirski M,Magdziarz T,Smolinski A,Polanski J

更新日期：2014-01-01 00:00:00

abstract：:Fingerprint representations of molecular structure and properties were among the first computational tools for similarity searching and are widely applied to this date, which is in part due to their computational efficiency and ease-of-use. Moreover, despite their simplicity, 2D molecular fingerprints have been surpri...

journal_title：Combinatorial chemistry & high throughput screening

authors： Wang Y,Bajorath J

更新日期：2010-03-01 00:00:00

abstract：:Over the last years microarray technology has become one of the principal platform technologies for the high-throughput analysis of biological systems. Starting with the construction of first DNA microarrays in the 1990s, microarray technology has flourished in the last years and many different new formats have been d...

journal_title：Combinatorial chemistry & high throughput screening

authors： Sobek J,Bartscherer K,Jacob A,Hoheisel JD,Angenendt P

更新日期：2006-06-01 00:00:00

abstract：BACKGROUND:Traditionally, Phragmitis rhizoma has been prescribed to relive a fever, vomiting, dysuria, and constipation, and to promote secretion of fluids. In addition, recent studies have reported its efficacy as a diuretic and antiemetic. Our previous study demonstrated that the Phragmitis rhizoma aqueous extract (E...

journal_title：Combinatorial chemistry & high throughput screening

authors： Shin S,Kim NS,Kim YA,Oh HR,Bang OS

更新日期：2019-08-08 00:00:00

abstract：:The Molecular Screening Shared Resource (MSSR) offers a comprehensive range of leading-edge high throughput screening (HTS) services including drug discovery, chemical and functional genomics, and novel methods for nano and environmental toxicology. The MSSR is an open access environment with investigators from UCLA a...

journal_title：Combinatorial chemistry & high throughput screening

authors： Damoiseaux R

更新日期：2014-05-01 00:00:00

abstract：:The electrochemical behavior of atorvastatin calcium at glassy carbon and boron-doped diamond electrodes has been studied using voltammetric techniques. The possible mechanism of oxidation was discussed with model compounds. The dependence of the peak current and potentials on pH, concentration, scan rate and nature o...

journal_title：Combinatorial chemistry & high throughput screening

authors： Dogan-Topal B,Uslu B,Ozkan SA

更新日期：2007-08-01 00:00:00

abstract：:Drug transporters play an important role in the absorption, distribution, excretion and toxicity of both endogenous and exogenous compounds. Transporters may act as physiological 'gatekeepers' in the regulation of the pharmacological and/or toxicological effects of drugs by limiting distribution to tissues responsible...

journal_title：Combinatorial chemistry & high throughput screening

authors： Lai Y,Sampson KE,Stevens JC

更新日期：2010-02-01 00:00:00