Similarity searching in files of three-dimensional chemical structures: Comparison of fragment-based measures of shape similarity

Peter A. Bath; Andrew R. Poirrette; Peter Willett; Frank H. Allen

doi:10.1021/ci00017a017

Similarity searching in files of three-dimensional chemical structures: Comparison of fragment-based measures of shape similarity

Journal of Chemical Information and Modeling ◽

10.1021/ci00017a017 ◽

1994 ◽

Vol 34 (1) ◽

pp. 141-147 ◽

Cited By ~ 36

Author(s):

Peter A. Bath ◽

Andrew R. Poirrette ◽

Peter Willett ◽

Frank H. Allen

Keyword(s):

Three Dimensional ◽

Similarity Searching ◽

Shape Similarity ◽

Chemical Structures

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Similarity-searching and clustering algorithms for processing databases of two-dimensional and three-dimensional chemical structures

Molecular Similarity in Drug Design ◽

10.1007/978-94-011-1350-2_5 ◽

1995 ◽

pp. 110-137 ◽

Cited By ~ 6

Author(s):

P. Willett

Keyword(s):

Clustering Algorithms ◽

Three Dimensional ◽

Similarity Searching ◽

Two Dimensional ◽

Chemical Structures

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Similarity Searching in Files of Three-Dimensional Chemical Structures: Flexible Field-Based Searching of Molecular Electrostatic Potentials

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci960002w ◽

1996 ◽

Vol 36 (4) ◽

pp. 900-908 ◽

Cited By ~ 53

Author(s):

David A. Thorner ◽

David J. Wild ◽

Peter Willett ◽

P. Matthew Wright

Keyword(s):

Three Dimensional ◽

Electrostatic Potentials ◽

Similarity Searching ◽

Molecular Electrostatic Potentials ◽

Chemical Structures

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Similarity Searching in Files of Three-Dimensional Chemical Structures. Alignment of Molecular Electrostatic Potential Fields with a Genetic Algorithm

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci9500851 ◽

1996 ◽

Vol 36 (2) ◽

pp. 159-167 ◽

Cited By ~ 64

Author(s):

David J. Wild ◽

Peter Willett

Keyword(s):

Genetic Algorithm ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Three Dimensional ◽

Potential Fields ◽

Similarity Searching ◽

Chemical Structures

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Similarity Searching in Databases of Three-Dimensional Chemical Structures

Studies in Classification, Data Analysis, and Knowledge Organization - Information Systems and Data Analysis ◽

10.1007/978-3-642-46808-7_25 ◽

1994 ◽

pp. 280-293

Author(s):

Peter Willett

Keyword(s):

Three Dimensional ◽

Similarity Searching ◽

Chemical Structures

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Similarity Searching in Files of Three-Dimensional Chemical Structures: Evaluation of the EVA Descriptor and Combination of Rankings Using Data Fusion

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci960466u ◽

1997 ◽

Vol 37 (1) ◽

pp. 23-37 ◽

Cited By ~ 52

Author(s):

Claire M. R. Ginn ◽

David B. Turner ◽

Peter Willett ◽

Allan M. Ferguson ◽

Trevor W. Heritage

Keyword(s):

Data Fusion ◽

Three Dimensional ◽

Similarity Searching ◽

Chemical Structures ◽

Using Data

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ChemInform Abstract: Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors.

ChemInform ◽

10.1002/chin.200024237 ◽

2010 ◽

Vol 31 (24) ◽

pp. no-no

Author(s):

Ansgar Schuffenhauer ◽

Valerie J. Gillet ◽

Peter Willett

Keyword(s):

Three Dimensional ◽

Molecular Field ◽

Similarity Searching ◽

Two Dimensional ◽

Chemical Structures

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Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci990263g ◽

2000 ◽

Vol 40 (2) ◽

pp. 295-307 ◽

Cited By ~ 58

Author(s):

Ansgar Schuffenhauer ◽

Valerie J. Gillet ◽

Peter Willett

Keyword(s):

Three Dimensional ◽

Molecular Field ◽

Similarity Searching ◽

Two Dimensional ◽

Chemical Structures

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Development of an atom mapping procedure for similarity searching in databases of three-dimensional chemical structures

Pesticide Science ◽

10.1002/ps.2780330111 ◽

1991 ◽

Vol 33 (1) ◽

pp. 97-111 ◽

Cited By ~ 12

Author(s):

Catherine A. Pepperrell ◽

Andrew R. Poirrette ◽

Peter Willett ◽

Robin Taylor

Keyword(s):

Three Dimensional ◽

Similarity Searching ◽

Mapping Procedure ◽

Chemical Structures ◽

Atom Mapping

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ChemInform Abstract: Similarity Searching in Files of Three-Dimensional Chemical Structures: Evaluation of the EVA Descriptor and Combination of Rankings Using Data Fusion.

ChemInform ◽

10.1002/chin.199718279 ◽

2010 ◽

Vol 28 (18) ◽

pp. no-no

Author(s):

C. M. R. GINN ◽

D. B. TURNER ◽

P. WILLETT ◽

A. M. FERGUSON ◽

T. W. HERITAGE

Keyword(s):

Data Fusion ◽

Three Dimensional ◽

Similarity Searching ◽

Chemical Structures ◽

Using Data

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Similarity searching in files of three-dimensional chemical structures. Implementation of atom mapping on the distributed array processor DAP-610, the MasPar MP-1104, and the connection machine CM-200

Journal of Chemical Information and Modeling ◽

10.1021/ci00017a029 ◽

1994 ◽

Vol 34 (1) ◽

pp. 224-231 ◽

Cited By ~ 9

Author(s):

David J. Wild ◽

Peter Willett

Keyword(s):

Three Dimensional ◽

Similarity Searching ◽

Array Processor ◽

Chemical Structures ◽

Atom Mapping ◽

Connection Machine ◽

Distributed Array

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