ACS Combinatorial Science_文献综述【化源网】


A systematic first principles study of binary metal hydrides 10.1021/acscombsci.7b00050 2017-07-11 First principles calculations were systematically performed for 31 binary metal-hydrogen (M-H) systems on a set of 30 potential crystal structures selected on the basis of experimental data and possible interstitial sites. For each M-H system, the calculated ...
The Poisson Statistics of Combinatorial Library Sampling Predict False Discovery Rates of Screening 10.1021/acscombsci.7b00061 2017-07-06 Microfluidic droplet-based screening of DNA-encoded one-bead-one-compound combinatorial libraries is a miniaturized, potentially widely distributable approach to small molecule discovery. In these screens, a microfluidic circuit distributes library beads into...
Identification of Biologically Active Pyrimido[5,4-b] indoles that Prolong NF-κB Activation Without Intrinsic Activity 10.1021/acscombsci.7b00080 2017-06-28 Most vaccine adjuvants directly stimulate and activate antigen presenting cells, but do not sustain immunostimulation of these cells. A high throughput screening (HTS) strategy was designed to identify compounds that would sustain NF-κB activation by a stimul...
Speeding up Early Drug Discovery in Antiviral Research: A Fragment-Based in Silico Approach for the Design of Virtual Anti-Hepatitis C Leads 10.1021/acscombsci.7b00039 2017-05-01 Hepatitis C constitutes an unresolved global health problem. This infectious disease is caused by the hepatotropic hepatitis C virus (HCV), and it can lead to the occurrence of life-threatening medical conditions, such as cirrhosis and liver cancer. Nowadays,...
Pseudo-five-component domino strategy for the combinatorial library synthesis of [1,6] naphthyridines-an on-water approach. ACS Comb. Sci. , (2014) 2014-11-10 This work features the base-promoted on-water synthesis of [1,6]-naphthyridines from methyl ketones, malononitrile and phenols or thiols. The reaction conditions were carefully tuned to drive the product selectivity from 3H-pyrroles to [1,6]-naphthyridines. T...
Four-component domino strategy for the combinatorial synthesis of novel 1,4-dihydropyrano[2,3-c]pyrazol-6-amines. ACS Comb. Sci. 15(12) , 631-8, (2013) 2013-12-09 An efficient one-pot four-component domino protocol for the combinatorial synthesis of novel 1,4-dihydropyrano[2,3-c]pyrazol-6-amines has been achieved. This transformation presumably occurs via cyclization-Knoevenagel condensation-Michael addition-tautomeris...
Uncatalyzed one-pot synthesis of highly substituted pyridazines and pyrazoline-spirooxindoles via domino SN/condensation/aza-ene addition cyclization reaction sequence. ACS Comb. Sci. 15(6) , 278-86, (2013) 2013-06-10 A previously unknown class of highly substituted pyridazines and pyrazoline-spirooxinoles are easily prepared by an uncatalyzed one-pot three-component approach incorporating a domino SN/condensation/aza-ene addition cyclization reaction sequence. 1,1-Dihydra...
Use of an internal reference for the quantitative HPLC-UV analysis of solid-phase reactions: a case study of 2-chlorotrityl chloride resin. ACS Comb. Sci. 15(5) , 229-234, (2013) 2013-05-13 Here we evaluated the use of internal reference compounds for the rapid assessment of reactions performed in solid-phase. An internal reference compound (commercially available) was bound to the resin, together with the substrate, and cleaved with the product...
Development of four-component synthesis of tetra- and pentasubstituted polyfunctional dihydropyrroles: free permutation and combination of aromatic and aliphatic amines. ACS Comb. Sci. 15(4) , 183-92, (2013) 2013-04-08 We previously reported the novel efficient proton/heat-promoted four-component reactions (4CRs) of but-2-ynedioates, two same/different primary amines, and aldehydes for the synthesis of tetra- and pentasubstituted polyfunctional dihydropyrroles. If aromatic ...
One-pot syntheses of isoquinolin-3-ones and benzo-1,4-diazepin-2,5-diones utilizing Ugi-4CR post-transformation strategy. ACS Comb. Sci. 15(4) , 202-7, (2013) 2013-04-08 One-pot and efficient syntheses of structurally diverse isoquinolin-3-ones and isoquinolin-3-one-based benzo-1,4-diazepin-2,5-diones have been developed. The notable features of the process include the Ugi condensation of monomasked phthalaldehydes with amine...

A systematic first principles study of binary metal hydrides

10.1021/acscombsci.7b00050

2017-07-11

First principles calculations were systematically performed for 31 binary metal-hydrogen (M-H) systems on a set of 30 potential crystal structures selected on the basis of experimental data and possible interstitial sites. For each M-H system, the calculated ...

The Poisson Statistics of Combinatorial Library Sampling Predict False Discovery Rates of Screening

10.1021/acscombsci.7b00061

2017-07-06

Microfluidic droplet-based screening of DNA-encoded one-bead-one-compound combinatorial libraries is a miniaturized, potentially widely distributable approach to small molecule discovery. In these screens, a microfluidic circuit distributes library beads into...

Identification of Biologically Active Pyrimido[5,4-b] indoles that Prolong NF-κB Activation Without Intrinsic Activity

10.1021/acscombsci.7b00080

2017-06-28

Most vaccine adjuvants directly stimulate and activate antigen presenting cells, but do not sustain immunostimulation of these cells. A high throughput screening (HTS) strategy was designed to identify compounds that would sustain NF-κB activation by a stimul...

Speeding up Early Drug Discovery in Antiviral Research: A Fragment-Based in Silico Approach for the Design of Virtual Anti-Hepatitis C Leads

10.1021/acscombsci.7b00039

2017-05-01

Hepatitis C constitutes an unresolved global health problem. This infectious disease is caused by the hepatotropic hepatitis C virus (HCV), and it can lead to the occurrence of life-threatening medical conditions, such as cirrhosis and liver cancer. Nowadays,...

Pseudo-five-component domino strategy for the combinatorial library synthesis of [1,6] naphthyridines-an on-water approach.

ACS Comb. Sci. , (2014)

2014-11-10

This work features the base-promoted on-water synthesis of [1,6]-naphthyridines from methyl ketones, malononitrile and phenols or thiols. The reaction conditions were carefully tuned to drive the product selectivity from 3H-pyrroles to [1,6]-naphthyridines. T...

Four-component domino strategy for the combinatorial synthesis of novel 1,4-dihydropyrano[2,3-c]pyrazol-6-amines.

ACS Comb. Sci. 15(12) , 631-8, (2013)

2013-12-09

An efficient one-pot four-component domino protocol for the combinatorial synthesis of novel 1,4-dihydropyrano[2,3-c]pyrazol-6-amines has been achieved. This transformation presumably occurs via cyclization-Knoevenagel condensation-Michael addition-tautomeris...

Uncatalyzed one-pot synthesis of highly substituted pyridazines and pyrazoline-spirooxindoles via domino SN/condensation/aza-ene addition cyclization reaction sequence.

ACS Comb. Sci. 15(6) , 278-86, (2013)

2013-06-10

A previously unknown class of highly substituted pyridazines and pyrazoline-spirooxinoles are easily prepared by an uncatalyzed one-pot three-component approach incorporating a domino SN/condensation/aza-ene addition cyclization reaction sequence. 1,1-Dihydra...

Use of an internal reference for the quantitative HPLC-UV analysis of solid-phase reactions: a case study of 2-chlorotrityl chloride resin.

ACS Comb. Sci. 15(5) , 229-234, (2013)

2013-05-13

Here we evaluated the use of internal reference compounds for the rapid assessment of reactions performed in solid-phase. An internal reference compound (commercially available) was bound to the resin, together with the substrate, and cleaved with the product...

Development of four-component synthesis of tetra- and pentasubstituted polyfunctional dihydropyrroles: free permutation and combination of aromatic and aliphatic amines.

ACS Comb. Sci. 15(4) , 183-92, (2013)

2013-04-08

We previously reported the novel efficient proton/heat-promoted four-component reactions (4CRs) of but-2-ynedioates, two same/different primary amines, and aldehydes for the synthesis of tetra- and pentasubstituted polyfunctional dihydropyrroles. If aromatic ...

One-pot syntheses of isoquinolin-3-ones and benzo-1,4-diazepin-2,5-diones utilizing Ugi-4CR post-transformation strategy.

ACS Comb. Sci. 15(4) , 202-7, (2013)

2013-04-08

One-pot and efficient syntheses of structurally diverse isoquinolin-3-ones and isoquinolin-3-one-based benzo-1,4-diazepin-2,5-diones have been developed. The notable features of the process include the Ugi condensation of monomasked phthalaldehydes with amine...