Abstract：
:Human activities have introduced tens of thousands of chemicals into water systems around the world which has significantly impacted water quality and aquatic ecosystems. The aim of this study was to develop an in silico QSAR model, capable of predicting the aquatic toxicity of pesticides in terms of a lethal dose (LD50) for fish without requiring the use of in vivo testing. A large data set of 230 diverse pesticides, including fungicides, herbicides and insecticides, with experimentally measured LD50 values was used to develop a predictive QSAR model. Each pesticide molecule was described using 62 calculated molecular descriptors. These descriptors were then related to the LD50 values via an Artificial Neural Network. Sensitivity analysis was used to select descriptors that best describe the model. The developed model included 13 molecular descriptors related to lipophilicity, hydrogen binding and polarity. Note the value of the predictive squared correlation coefficient (q(2)) for the final model was 0.748, demonstrating the model's predictability. In the domain of QSAR studies, a q(2) value above 0.5 renders a model to be predictive. The model could therefore be used to accurately screen a wide range of compounds without the need for actual compound synthesis and to prioritize potentially toxic compounds for further testing.
journal_name
Comb Chem High Throughput Screenjournal_title
Combinatorial chemistry & high throughput screeningauthors
Agatonovic-Kustrin S,Morton DW,Razic Sdoi
10.2174/1386207317666141021110738subject
Has Abstractpub_date
2014-01-01 00:00:00pages
808-18issue
9eissn
1386-2073issn
1875-5402pii
CCHTS-EPUB-62951journal_volume
17pub_type
杂志文章abstract：:A simple and fast method with high reliability is necessary for the identification of mutations, polymorphisms and sequence variants (MPSV) within many genes and many samples, e.g. for clarifying the genetic background of individuals with multifactorial diseases. Here we review our experience with the polymerase chain...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/1386207003331607
更新日期：2000-06-01 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
pub_type： 杂志文章,评审
doi：10.2174/1386207013330986
更新日期：2001-08-01 00:00:00
abstract：:Direct renin inhibitors (DRIs) have increasingly shown a significant advantage in the treatment of hypertension and protection of target organs. In this paper, a series of azaindole class renin inhibitors were subjected to 3D-QSAR study using Topomer CoMFA. Five kinds of splitting mode for different fragment cutting a...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/1386207317666140107094708
更新日期：2014-01-01 00:00:00
abstract：:In this paper, we introduce two nonconventional ionic liquid compounds which are composed of propane sulfonate functionalized organic cations and heteropolyanions as green solid acid catalysts for the highly efficient and green synthesis of 2,3-disubstitutedquinoxaline derivatives. These ionic liquids are in the solid...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/1386207311316080004
更新日期：2013-09-01 00:00:00
abstract：:High performance liquid chromatography (HPLC), electrospray ionization mass spectrometry (ESI) and high performance liquid chromatography coupled to mass spectrometry (LC-MS) were used to analyze randomly chosen samples from parallel syntheses carried out on derivatized polypropylene crowns compatible with a Multipin ...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：
更新日期：1999-10-01 00:00:00
abstract：:Time-resolved fluorescence (TRF) assay formats are frequently used technologies in high-throughput screening. In this article, we have characterised the novel Plate::Vision(2) 96-microlens array reader (Carl Zeiss Jena GmbH, Germany) and compared it to the novel LEADseeker Generation IV multimodality imaging system (L...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/138620704772884814
更新日期：2004-02-01 00:00:00
abstract：:Voltage-clamp techniques are typically used to study the plasma membrane proteins, such as ion channels and transporters that control bioelectrical signals. Many of these proteins have been cloned and can now be studied as potential targets for drug development. The two approaches most commonly used for heterologous e...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章,评审
doi：10.2174/138620709787047975
更新日期：2009-01-01 00:00:00
abstract：:Amino acids were immobilised by attaching them via a carbamate linker to Wang resin. These intermediates were converted to 1-(1,3-benzoxazol-2-yl)alkanamines over three steps, followed by coupling with 4-alkyl-6-chloro-1,3,5-triazine-2-amines to furnish the desired N-[1-(1,3-benzoxazol-2-yl)alkyl]-6-alkyl-1,3,5-triazi...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/138620705774575409
更新日期：2005-11-01 00:00:00
abstract：:Survival of cells and maintenance of genome depend on detection and repair of damaged DNA through intricate mechanisms. Cancer treatment relies on chemotherapy or radiation therapy that kills neoplastic cells by causing immense damage to the DNA. In many cases, escalated DNA repair mechanism leads to resistance agains...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/1386207318666150626093648
更新日期：2015-01-01 00:00:00
abstract：AIM AND OBJECTIVE:MMP-13 belongs to a large family of proteases called matrix metalloproteinases (MMPs) that degrades type II collagen, the main structural protein of articular cartilage. The main pathologic role of MMP-13 over expression is to contribute to the development of osteoarthritis. METHODS:To find new inhib...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/1386207320666170816141351
更新日期：2017-01-01 00:00:00
abstract：:High throughput screening (HTS) campaigns, where laboratory automation is used to expose biological targets to large numbers of materials from corporate compound collections, have become commonplace within the lead generation phase of pharmaceutical discovery. Advances in genomics and related fields have afforded a we...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/138620706775541891
更新日期：2006-02-01 00:00:00
abstract：:The high level of attrition of drugs in clinical development has led pharmaceutical companies to increase the efficiency of their lead identification and development through techniques such as combinatorial chemistry and high-throughput (HTP) screening. Since the major reasons for clinical drug candidate failure other...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章,评审
doi：10.2174/1386207053328129
更新日期：2005-02-01 00:00:00
abstract：:The GoLoco motif is a short Galpha-binding polypeptide sequence. It is often found in proteins that regulate cell-surface receptor signaling, such as RGS12, as well as in proteins that regulate mitotic spindle orientation and force generation during cell division, such as GPSM2/LGN. Here, we describe a high throughput...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/138620708784534770
更新日期：2008-06-01 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
pub_type： 杂志文章,评审
doi：10.2174/1386207043328481
更新日期：2004-09-01 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
pub_type： 杂志文章
doi：10.2174/1386207323666200902135349
更新日期：2020-09-02 00:00:00
abstract：:4-Benzothiazol-2-ylamino-4-oxo-2-butenoic acid, prepared from reaction of 2-aminobenzothiazole and maleic anhydride, are used as an acid component in Passerini three-component reaction, under solvent-free media, to produce unsaturated α-benzothiazole acyloxyamides in good yields. ...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/13862073113169990041
更新日期：2013-11-01 00:00:00
abstract：:The important factor which differentiates gemini surfactants from conventional monomeric surfactants is the spacer group. The molecular connectivity method was used to study the effect of the spacer group on critical micelle concentration of cationic gemini surfactants. Two models were derived employing only Kier and ...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/1386207319666160504095717
更新日期：2016-01-01 00:00:00
abstract：:A general procedure for the synthesis of a large variety of compounds comprising an alpha, beta,-unsaturated carbonyl functionality was developed. The use of one-pot cascade synthesis with (triphenylphosphora-nylidene)ethenone as a versatile reagent for various formations including heterocycles of different ring sizes...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/1386207023330066
更新日期：2002-11-01 00:00:00
abstract：AIM AND OBJECTIVE:Specific inhibitors of monoamine oxidase (MAO)-B are considered useful therapeutic agents in targeting neurological disorders like Alzheimer's and Parkinson's diseases. Due to the academic challenge of designing new hMAO-B inhibitors and the possibility of discovering compounds with improved propertie...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章,评审
doi：10.2174/1386207320666170227155517
更新日期：2017-01-01 00:00:00
abstract：:A new multicomponent domino reaction for rapid and regioselective synthesis of highly functionalized benzo[h]naphtho[2,3-a]acridine-15,16(5H,14H)-diones has been established. The reaction can be conducted by using readily available and inexpensive substrates under microwave irradiation. The procedures are facile, avoi...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/138620712800194459
更新日期：2012-06-01 00:00:00
abstract：:Polymer-bound triphenylphosphine can replace triphenylphosphine in the Mitsunobu reaction to generate stereochemically inverted secondary alcohols. This method is comparable with the standard Mitsunobu reaction in terms of inversion of stereochemistry, yield, and reaction time, even for sterically very hindered second...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/1386207003331706
更新日期：2000-04-01 00:00:00
abstract：:We have developed high throughput fluorescence cell imaging methods to screen chemical libraries for compounds with effects on diverse aspects of cell physiology. We describe screens for compounds that arrest cells in mitosis, that block cell migration, and that block the secretory pathway. Each of these screens yield...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/138620703106298527
更新日期：2003-06-01 00:00:00
abstract：:Cell surfaces, especially mammalian cell surfaces, are heavily coated with complex poly- and oligosaccharides, and these glycans have been implicated in many functions, such as cell-to-cell communication, host-pathogen interactions and cell matrix interactions. Not surprisingly then, the aberrations of glycosylation a...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/138620711796504398
更新日期：2011-09-01 00:00:00
abstract：:A pulsed ultrafiltration-mass spectrometric screening assay has been developed to generate and identify electrophilic metabolites of xenobiotic compounds formed by hepatic cytochrome P450 enzymes. This assay would be suitable for the early identification of potentially toxic compounds during the initial phase of drug ...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：
更新日期：1999-06-01 00:00:00
abstract：:P-glycoprotein (P-gp) is well known to cause multidrug resistance (MDR) in cancer cells. This MDR leads to cancer recurrence which is a major obstacle in cancer treatment. High P-gp expression has been observed in the population of cancer stem cells (CSCs) having self-renewal potential. Early detection and inhibition ...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 历史文章,杂志文章
doi：10.2174/1386207319666160517115158
更新日期：2016-01-01 00:00:00
abstract：:Calcium (Ca(2+)) fluoroionophores are useful in cell-based functional assays of G-protein coupled receptor (GPCR) activation or ion channel modulation. In this paper we describe new calcium probes that improve or overcome certain deficiencies in existing probes. These new fluoroionophores are based on acylation of ami...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/138620703106298455
更新日期：2003-06-01 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
pub_type： 杂志文章
doi：10.2174/1386207318666150525094503
更新日期：2015-01-01 00:00:00
abstract：:Polo-like kinase 1 (Plk1) is a decisive enzyme with its multifunctional activity in cell cycle progression especially mitosis. The over expression of Plk1 in broad spectrum of cancer types turns into a promising therapeutic target against cancer. In the present study, several ligand based pharmacophore models and atom...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/1386207317666141024152910
更新日期：2014-01-01 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
pub_type： 杂志文章
doi：10.2174/1386207317666140205195252
更新日期：2014-01-01 00:00:00
abstract：:Arylamine N-acetyltransferases (NATs) are a family of enzymes found in eukaryotes and prokaryotes. While the precise endogenous function of NAT remains unknown for most organisms, recent evidence has shown that the expression of human NAT1 is up-regulated in estrogen receptor positive breast cancer. Additionally, NAT ...
journal_title：Combinatorial chemistry & high throughput screening
pub_type： 杂志文章
doi：10.2174/138620711794474051
更新日期：2011-02-01 00:00:00
