Substituent ordering and interpolation in molecular library optimization

Neil Shenvi, John M. Geremia, Herschel Albert Rabitz

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

The substituent ordering problem in molecular libraries refers to identifying a rational ordering for molecular moieties such that coarse sampling and interpolation over the full space of possible library molecules may be efficiently performed. A practical solution to the ordering problem is proposed on the bases of (a) coarse sampling of the molecular substituents, (b) radial basis function interpolation over the full space, and (c) the use of genetic algorithms to find rational moiety orderings. The procedure is shown to be extremely effective for a variety of simulated libraries. This algorithm is also used to reorder and predict the glass transition temperature Tg for a combinatorial polymer library.

Original languageEnglish (US)
Pages (from-to)2066-2074
Number of pages9
JournalJournal of Physical Chemistry A
Volume107
Issue number12
DOIs
StatePublished - Mar 27 2003

Fingerprint

interpolation
Interpolation
optimization
Sampling
sampling
Polymers
Genetic algorithms
genetic algorithms
glass transition temperature
Molecules
polymers
molecules
Glass transition temperature

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

@article{b6b98c4564544590a06120826e4ca4c4,
title = "Substituent ordering and interpolation in molecular library optimization",
abstract = "The substituent ordering problem in molecular libraries refers to identifying a rational ordering for molecular moieties such that coarse sampling and interpolation over the full space of possible library molecules may be efficiently performed. A practical solution to the ordering problem is proposed on the bases of (a) coarse sampling of the molecular substituents, (b) radial basis function interpolation over the full space, and (c) the use of genetic algorithms to find rational moiety orderings. The procedure is shown to be extremely effective for a variety of simulated libraries. This algorithm is also used to reorder and predict the glass transition temperature Tg for a combinatorial polymer library.",
author = "Neil Shenvi and Geremia, {John M.} and Rabitz, {Herschel Albert}",
year = "2003",
month = "3",
day = "27",
doi = "https://doi.org/10.1021/jp021932n",
language = "English (US)",
volume = "107",
pages = "2066--2074",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "12",

}

Substituent ordering and interpolation in molecular library optimization. / Shenvi, Neil; Geremia, John M.; Rabitz, Herschel Albert.

In: Journal of Physical Chemistry A, Vol. 107, No. 12, 27.03.2003, p. 2066-2074.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Substituent ordering and interpolation in molecular library optimization

AU - Shenvi, Neil

AU - Geremia, John M.

AU - Rabitz, Herschel Albert

PY - 2003/3/27

Y1 - 2003/3/27

N2 - The substituent ordering problem in molecular libraries refers to identifying a rational ordering for molecular moieties such that coarse sampling and interpolation over the full space of possible library molecules may be efficiently performed. A practical solution to the ordering problem is proposed on the bases of (a) coarse sampling of the molecular substituents, (b) radial basis function interpolation over the full space, and (c) the use of genetic algorithms to find rational moiety orderings. The procedure is shown to be extremely effective for a variety of simulated libraries. This algorithm is also used to reorder and predict the glass transition temperature Tg for a combinatorial polymer library.

AB - The substituent ordering problem in molecular libraries refers to identifying a rational ordering for molecular moieties such that coarse sampling and interpolation over the full space of possible library molecules may be efficiently performed. A practical solution to the ordering problem is proposed on the bases of (a) coarse sampling of the molecular substituents, (b) radial basis function interpolation over the full space, and (c) the use of genetic algorithms to find rational moiety orderings. The procedure is shown to be extremely effective for a variety of simulated libraries. This algorithm is also used to reorder and predict the glass transition temperature Tg for a combinatorial polymer library.

UR - http://www.scopus.com/inward/record.url?scp=0037724262&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037724262&partnerID=8YFLogxK

U2 - https://doi.org/10.1021/jp021932n

DO - https://doi.org/10.1021/jp021932n

M3 - Article

VL - 107

SP - 2066

EP - 2074

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 12

ER -