Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs.
J Chem Inf Model
; 57(10): 2424-2436, 2017 10 23.
Article
en En
| MEDLINE
| ID: mdl-28967750
ABSTRACT
We have applied the two most commonly used methods for automatic matched pair identification, obtained the optimum settings, and discovered that the two methods are synergistic. A turbocharging approach to matched pair analysis is advocated in which a first round (a conservative categorical approach that uses an analogy with coin flips, heads corresponding to an increase in a measured property, tails to a decrease, and a biased coin to a structural change that reliably causes a change in that property) provides the settings for a second round (which uses the magnitude of the change in properties). Increased chemical specificity allows reliable knowledge to be extracted from smaller sets of pairs, and an assay-specific upper limit can be placed on the number of pairs required before adequate sampling of variability has been achieved.
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Modelos Químicos
Tipo de estudio:
Diagnostic_studies
Idioma:
En
Revista:
J Chem Inf Model
Asunto de la revista:
INFORMATICA MEDICA
/
QUIMICA
Año:
2017
Tipo del documento:
Article
País de afiliación:
Reino Unido