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Prediction methods and databases within
chemoinformatics
: emphasis
on drugs and drug candidates

Author(s):

Jonsdottir, SO

(Jonsdott
ir, SO);
Jorgensen, FS

(
Jorgensen, FS);
Brunak, S

(Brunak, S)

Source:
BIOINFORMATICS


Volume:

21


Issue:

10


Pages:

2145
-
2160


DOI:

10.1093/bioinformatics/bti314


Published:

MAY 15 2005

Times Cited:

42

(from Web of Science)

Cited References:

217

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ted records

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Abstract:

Motivation: To gather information about available databases and
chemoinformatics

methods for
prediction of properties relevant to the drug discovery and optimization process.


Results: We present an overview of the most important databases with 2
-
dimensional and 3
-
dimensional
structural information about drugs and drug candidates, an
d of databases with relevant properties. Access to
experimental data and numerical methods for selecting and utilizing these data is crucial for developing accurate
predictive in silico models. Many interesting predictive methods for classifying the suitab
ility of chemical
compounds as potential drugs, as well as for predicting their physico
-
chemical and ADMET properties have been
proposed in recent years. These methods are discussed, and some possible future directions in this rapidly
developing field are
described.

Accession Number:

WOS:000229285600001

Document Type:

Review

Language:

English

KeyWords Plus:

POLAR MOLECULAR
-
SURFACE; QUANTUM
-
CHEMICAL CALCULATIONS; ARTIFICIAL
NEURAL
-
NETWORKS; LEAST
-
SQUARES REGRESSION; SOLUBILITY EQUATION GSE; AQUEOUS
SOLUBILITY; ORGANIC
-
COMPOUNDS; IN
-
SILICO; COMBINATORIAL LIBRARIES; QUANTITATIVE
STRUCTURE

Reprint Address:

Jonsdottir, SO (reprint author), Tech Univ Denmark, BioCentrum DTU, Ctr Biol Sequence Anal,
DK
-
2800 Lyngby, Denmark.

Addresses:


1. Tech Univ Denmark, BioCentrum DTU, Ctr Biol Sequence Anal, DK
-
2800 Lyngby, Denmark

2. Danish Univ Pharmaceut Sci, Dept M
ed Chem, DK
-
2100 Copenhagen, Denmark

E
-
mail Address:

svava@cbs.dtu.dk


Publisher:

OXFORD UNIV PRESS, GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND

Web of Science Categories:

Biochemical Research Methods; Biotechno
logy & Applied Microbiology; Computer
Science, Interdisciplinary Applications; Mathematical & Computational Biology; Statistics & Probability

Research Areas:

Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Computer Science;
Mathem
atical & Computational Biology; Mathematics

IDS Number:

928QA

ISSN:

1367
-
4803