Abstract:
:Building accurate quantitative structure-activity relationships (QSAR) is important in drug design, environmental modeling, toxicology, and chemical property prediction. QSAR methods can be utilized to solve mainly two types of problems viz., pattern recognition, (or classification) where output is discrete (i.e. class information), e.g., active or non-active molecule, binding or non-binding molecule etc., and function approximation, (i.e. regression) where the output is continuous (e.g., actual activity prediction). The present review deals with the second type of problem (regression) with specific attention to one of the most effective machine learning procedures, viz. lazy learning. The methodologies of the algorithm along with the relevant technical information are discussed in detail. We also present three real-life case studies to briefly outline the typical characteristics of the modeling formalism.
journal_name
Comb Chem High Throughput Screenjournal_title
Combinatorial chemistry & high throughput screeningauthors
Kulkarni AJ,Jayaraman VK,Kulkarni BDdoi
10.2174/138620709788167908subject
Has Abstractpub_date
2009-05-01 00:00:00pages
440-50issue
4eissn
1386-2073issn
1875-5402journal_volume
12pub_type
杂志文章,评审abstract:AIM AND OBJECTIVE:Avicularin has been found to inhibit the proliferation of HepG-2 cells in vitro in the screening of our laboratory. We intended to explain the molecular mechanism of this effect. Therefore, the combined methods of reverse molecular docking and network pharmacology were used in order to illuminate the ...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207322666190206163409
更新日期:2019-01-01 00:00:00
abstract:BACKGROUND:The breast is an important biological system of human with two distinct states, i.e. normal and tumoral. Research on breast cancer could be based on systematic modeling to contrast the system structures of these two states. OBJECTIVE:We use mutual information for the construction of the gene network of brea...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207319666160831152801
更新日期:2016-01-01 00:00:00
abstract:AIM AND OBJECTIVE:This study was designed to explore the active compounds and significant pathways of Guizhi-Shaoyao-Zhimu decoction (GSZD) for treating diabetes mellitus using molecular docking combined with network pharmacology. MATERIALS AND METHODS:Chemical constituents of GSZD and diabetes-related target proteins...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207322666191022101613
更新日期:2019-01-01 00:00:00
abstract:OBJECTIVE:A significant proportion of patients with early non-small cell lung cancer (NSCLC) can be cured by surgery. The distant metastasis of tumors is the most common cause of treatment failure. Precisely predicting the likelihood that a patient develops distant metastatic risk will help identify patients who can fu...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207322666190129111749
更新日期:2019-01-01 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:BACKGROUND:Diabetes mellitus is one of the most common endocrine metabolic disorder diseases. The application of herbal medicine to control glucose levels and improve insulin action might be a useful approach in the treatment of diabetes. Mulberry leaves (ML) has been reported to exert important activities of anti-diab...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207323666200914103719
更新日期:2020-09-13 00:00:00
abstract::The identification of clones expressing high levels of recombinant protein in Pichia pastoris is usually dependant upon SDS-PAGE, Western blotting, or bioactivity-based assays that are labour and time-consuming. We describe a rapid method that images green fluorescence protein (GFP) of individual P. pastoris clones tr...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/138620710791292967
更新日期:2010-06-01 00:00:00
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::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:BACKGROUND:Corona Virus Disease 2019 (COVID-19) pandemic threatens patients, societies and healthcare systems around the world. There is an emergent need to search for possible medications. OBJECTIVE:This article intends to use virtual screening and molecular docking methods to find potential inhibitors that can respo...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207323999200730205447
更新日期:2020-07-30 00:00:00
abstract::The recent success of the human genome project and the continued accomplishment in obtaining DNA sequences for a vast array of organisms is providing an unprecedented wealth of information. Nevertheless, an abundance of the proteome contains hypothetical proteins or proteins of unknown function, where high throughput ...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/138620707782507331
更新日期:2007-09-01 00:00:00
abstract::A pulsed ultrafiltration-mass spectrometric screening method has been developed to evaluate the metabolic stability of drugs. Pooled human liver microsomes containing cytochrome P450 enzymes were trapped by an ultrafiltration membrane in a stirred flow-through chamber, and eight beta-blocker drugs including acebutolol...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207023330633
更新日期:2002-02-01 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
pub_type: 杂志文章,评审
doi:10.2174/138620708785739934
更新日期:2008-09-01 00:00:00
abstract:AIM AND OBJECTIVE:4-Hydroxyphenylpyruvate dioxygenase (HPPD), converting phydroxyphenylpyruvate (HPPA) to homogentisate (HGA), is an important target for treating type I tyrosinemia and synthesizing novel herbicides due to its significant role in tyrosine catabolism. Hence, it is imperative to design novel HPPD inhibit...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207320666170622073738
更新日期:2017-01-01 00:00:00
abstract::Sequential injection analysis (SIA) has been employed as the platform for the development of a high throughput automated assay for glutathione (GSH) in nutrition supplements. The proposed assay is based on the on-line formation of a UV-absorbing thioacrylate derivative (lambda(max) = 285 nm) upon reaction of thiol wit...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/138620710791515923
更新日期:2010-07-01 00:00:00
abstract::The article describes the development of a robust pharmacophore model and the investigation of structure activity relationship analysis of 46 xanthine derivatives reported for DPP-IV inhibition using PHASE module of Schrodinger software. The present works also encompasses molecular interaction of 46 xanthine ligand th...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207311316040001
更新日期:2013-05-01 00:00:00
abstract:BACKGROUND:The Rab family proteins are involved in membrane trafficking, cell growth and differentiation. Rab38 is implicated in the biogenesis of melanosomes that help in the synthesis, storage and transport of melanin pigments. The Rab38 protein is overexpressed at the RNA level in melanoma cancer. AIM AND OBJECTIVE...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207319666161026153237
更新日期:2016-01-01 00:00:00
abstract::An efficient synthesis of 1,3-oxathiolan-2-yliden derivatives is described via a simple reactions between CHacids, CS2 and oxiranes in the presence of triethylamine at 70° C in water as the solvent. The mild reaction conditions and high yields of the products exhibit the good synthetic advantage of this method. ...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:
更新日期:2014-01-01 00:00:00
abstract::While the in vitro selection of nucleic acid binding species (aptamers) requires numerous liquid-handling steps, these steps are relatively straightforward and the overall process is therefore amenable to automation. Here we demonstrate that automated selection techniques are capable of generating aptamers against a n...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207023330291
更新日期:2002-06-01 00:00:00
abstract:AIMS AND OBJECTIVES:Secondary metabolism in marine organisms produces a diversity of biologically important natural compounds that are not present in terrestrial species. Sea cucumbers belong to the invertebrate Echinodermata and are famous for their nutraceutical, medical and food values. They are known for possession...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207321666180212165448
更新日期:2018-01-01 00:00:00
abstract::Due to the numerous challenges in hit identification from random RNAi screening, we have examined current practices with a discovery of a variety of methodologies employed and published in many reports; majority of them, unfortunately, do not address the minimum associated criteria for hit nomination, as this could po...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/138620712803519671
更新日期:2012-11-01 00:00:00
abstract::Among the chemometric tools used in rational drug design, we find artificial neural network methods (ANNs), a statistical learning algorithm similar to the human brain, to be quite powerful. Some ANN applications use biological and molecular data of the training series that are inserted to ensure the machine learning,...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/1386207318666150803141219
更新日期:2015-01-01 00:00:00
abstract::A new, efficient, and solvent-free cyclocondensation reaction of arylmethylidenepyruvic acids with 6- aminouracils is presented that uses a catalytic amount of ZnO nanoparticles (ZnO Nps) as a recyclable catalyst at 70 °C. This protocol has the advantages of high yields (91-98%), easy work-up, very short reaction time...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207311316010005
更新日期:2013-01-01 00:00:00
abstract::Lipopolysaccharides (LPS), otherwise termed 'endotoxins', are outer-membrane constituents of Gram-negative bacteria. Lipopolysaccharides play a key role in the pathogenesis of 'Septic Shock', a major cause of mortality in the critically ill patient. Therapeutic options aimed at limiting downstream systemic inflammator...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207043328832
更新日期:2004-05-01 00:00:00
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 (LD...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207317666141021110738
更新日期:2014-01-01 00:00:00
abstract:AIM AND OBJECTIVE:Lysine acetylation, as one type of post-translational modifications (PTM), plays key roles in cellular regulations and can be involved in a variety of human diseases. However, it is often high-cost and time-consuming to use traditional experimental approaches to identify the lysine acetylation sites. ...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207320666170314093216
更新日期:2017-01-01 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:AIM AND OBJECTIVE:The importance of Chromeno[4,3-b]pyridines in bioactive compounds, highlighted the ongoing research on developing novel methods for the construction of this heterocyclic scaffold. Regarding the advantageous features of multi-component reactions in organic synthesis, we will try to synthesize pyridocou...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章
doi:10.2174/1386207321666180524110635
更新日期:2018-01-01 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
pub_type: 杂志文章
doi:10.2174/1386207323999200821162307
更新日期:2020-08-21 00:00:00
abstract::Tumorigenesis may be affected by various cellular components in the tumor cells and/or by tumor microenvironmental factors. Cytokines, including chemokines (chemotactic cytokines) are polypeptides or small soluble proteins generated by leukocytes and non-leukocytes, including cancer cells and stromal cells, for exampl...
journal_title:Combinatorial chemistry & high throughput screening
pub_type: 杂志文章,评审
doi:10.2174/138620712799218608
更新日期:2012-03-01 00:00:00