Combinatorial Computational Chemistry Approach to the High-Throughput Screening of Metal Sulfide Catalysts for CO Hydrogenation Process

2003 ◽  
Vol 17 (4) ◽  
pp. 857-861 ◽  
Author(s):  
Momoji Kubo ◽  
Tsuguo Kubota ◽  
Changho Jung ◽  
Kotaro Seki ◽  
Seiichi Takami ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
High Throughput ◽  
High Throughput Screening ◽  
Co Hydrogenation ◽  
Metal Sulfide ◽  
Hydrogenation Process ◽  
Sulfide Catalysts

High throughput screening of Monophos instant ligand library leads to a ton-scale asymmetric hydrogenation process

2006 ◽  
Vol 40 (1-4) ◽  
pp. 185-191 ◽  
Author(s):  
Laurent Lefort ◽  
Jeroen A. F. Boogers ◽  
André H. M. deVries ◽  
Johannes G. deVries
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Asymmetric Hydrogenation ◽  
Hydrogenation Process

scholarly journals FEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma

2020 ◽  
Vol 2 (3) ◽  
pp. FDD43
Author(s):  
Edgar Jacoby ◽  
Herman Van Vlijmen ◽  
Olivier Querolle ◽  
Ian Stansfield ◽  
Lieven Meerpoel ◽  
...  
Keyword(s):  
Multiple Myeloma ◽  
Computational Chemistry ◽  
High Throughput ◽  
In Silico ◽  
High Throughput Screening ◽  
Computational Analysis ◽  
Hydroxyl Group ◽  
Screening Assay ◽  
High Throughput Screening Assay ◽  
Lead Phase

In the search for first-in-class NIK inhibitors for multiple myeloma, we discovered an azaindoline hit class generated from a biochemical NIK autophosphorylation high-throughput screening assay which was optimized to the final cyanoindoline compound class. During the hit-to-lead phase, a prominent stereochemical SAR switch was observed which was accurately predicted by in silico FEP+ calculations. Crystallographic and computational analysis showed that for both stereoisomers comparable contacts, both in nature and number, could be formed by the switching hydroxyl group, making this system particularly interesting from an interaction energy viewpoint. We provide a detailed analysis of our FEP+ and WaterMap calculations and show how this type of computational chemistry methods are useful during hit-to-lead and lead optimization phases.

scholarly journals Computational chemistry, data mining, high-throughput synthesis and screening - informatics and integration in drug discovery

2001 ◽  
Vol 23 (6) ◽  
pp. 191-192 ◽  
Author(s):  
Charles J. Manly
Keyword(s):  
Data Mining ◽  
Drug Discovery ◽  
Computational Chemistry ◽  
High Throughput ◽  
Combinatorial Chemistry ◽  
High Throughput Screening ◽  
Pharmaceutical Research ◽  
Technical Note ◽  
Laboratory Automation ◽  
Chemistry Data

Drug discovery today includes considerable focus of laboratory automation and other resources on both combinatorial chemistry and high-throughput screening, and computational chemistry has been a part of pharmaceutical research for many years. The real benefit of these technologies is beyond the exploitation of each individually. Only recently have significant efforts focused on effectively integrating these and other discovery disciplines to realize their larger potential. This technical note will describe one example of these integration efforts.

High-throughput screening program for botanical extracts

Planta Medica ◽  
2012 ◽  
Vol 78 (11) ◽  
Author(s):  
L Hingorani ◽  
NP Seeram ◽  
B Ebersole
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Screening Program ◽  
Botanical Extracts

High throughput screening of microbial biodiversity for the discovery of novel cosmeceutical agents

Planta Medica ◽  
2015 ◽  
Vol 81 (16) ◽  
Author(s):  
K Georgousaki ◽  
N DePedro ◽  
AM Chinchilla ◽  
N Aliagiannis ◽  
F Vicente ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Microbial Biodiversity

High throughput screening to investigate Brazilian Cerrado biome plant extract bank chemical diversity

Planta Medica ◽  
2016 ◽  
Vol 81 (S 01) ◽  
pp. S1-S381
Author(s):  
LS Espindola ◽  
RG Dusi ◽  
KR Gustafson ◽  
J McMahon ◽  
JA Beutler
Keyword(s):  
High Throughput ◽  
Plant Extract ◽  
High Throughput Screening ◽  
Chemical Diversity ◽  
Brazilian Cerrado ◽  
Cerrado Biome

High-throughput screening revealed a clinically relevant drug to induce sperm motility

2014 ◽  
Author(s):  
Clair Cochrane ◽  
Halil Ruso ◽  
Anthony Hope ◽  
Rosemary G Clarke ◽  
Christopher Barratt ◽  
...  
Keyword(s):  
Sperm Motility ◽  
High Throughput ◽  
High Throughput Screening
Sign in / Sign up

Export Citation Format

Share Document