scholarly journals Analysis of Iterative Screening with Stepwise Compound Selection Based on Novartis In-house HTS Data

2016 ◽  
Vol 11 (5) ◽  
pp. 1255-1264 ◽  
Author(s):  
Shardul Paricharak ◽  
Adriaan P. IJzerman ◽  
Andreas Bender ◽  
Florian Nigsch
Keyword(s):  
Compound Selection

Rational Screening Set Design and Compound Selection:  Cascaded Clustering

1998 ◽  
Vol 38 (3) ◽  
pp. 497-505 ◽  
Author(s):  
Paul R. Menard ◽  
Richard A. Lewis ◽  
Jonathan S. Mason
Keyword(s):  
Set Design ◽  
Compound Selection ◽  
Rational Screening

scholarly journals Automated procedure for candidate compound selection in GC-MS metabolomics based on prediction of Kovats retention index

2009 ◽  
Vol 25 (6) ◽  
pp. 787-794 ◽  
Author(s):  
V. V. Mihaleva ◽  
H. A. Verhoeven ◽  
R. C. H. de Vos ◽  
R. D. Hall ◽  
R. C. H. J. van Ham
Keyword(s):  
Retention Index ◽  
Kovats Retention Index ◽  
Compound Selection ◽  
Kováts Retention Index

Visualization of multi-property landscapes for compound selection and optimization

2015 ◽  
Vol 29 (8) ◽  
pp. 695-705 ◽  
Author(s):  
Antonio de la Vega de León ◽  
Shilva Kayastha ◽  
Dilyana Dimova ◽  
Thomas Schultz ◽  
Jürgen Bajorath
Keyword(s):  
Compound Selection

Accelerating Two Algorithms for Large-Scale Compound Selection on GPUs

2011 ◽  
Vol 51 (5) ◽  
pp. 1017-1024 ◽  
Author(s):  
Quan Liao ◽  
Jibo Wang ◽  
Ian A. Watson
Keyword(s):  
Large Scale ◽  
Compound Selection
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