(Q37788600)

23 August 2017

title

Similarity searching using 2D structural fingerprints (English)

1 reference

23 August 2017

Similarity Searching Using 2D Structural Fingerprints (English)

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

1

Peter Willett

1 reference

23 August 2017

language of work or name

English

0 references

publication date

1 January 2011

1 reference

Methods in Molecular Biology

23 August 2017

published in

1 reference

23 August 2017

volume

672

1 reference

23 August 2017

page(s)

133-158

1 reference

Chemical Similarity Searching

23 August 2017

cites work

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1021/CI9800211

Strategic Considerations in the Design of a Screening System for Substructure Searches of Chemical Structure Files

12 September 2021

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1021/C160050A013

Reoptimization of MDL keys for use in drug discovery

4 January 2022

1 reference

25 May 2024

https://opencitations.net/index/api/v1/citations/10.1021/CI010132R

2

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

5

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Why do we need so many chemical similarity search methods?

12 July 2024

7

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Integration of virtual and high-throughput screening

12 July 2024

9

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Novel technologies for virtual screening

12 July 2024

12

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Integrating virtual screening in lead discovery

12 July 2024

13

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

QSAR--how good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets

12 July 2024

14

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Comparison of topological, shape, and docking methods in virtual screening.

12 July 2024

15

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

16

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results

12 July 2024

17

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

A critical assessment of docking programs and scoring functions

12 July 2024

19

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Comparison of ranking methods for virtual screening in lead-discovery programs

12 July 2024

20

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

An Introduction To Chemoinformatics

12 July 2024

23

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Similarity methods in chemoinformatics

12 July 2024

26

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

27

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

28

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Using Tversky similarity searches for core hopping: finding the needles in the haystack

12 July 2024

30

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Implementation of nearest-neighbor searching in an online chemical structure search system

12 July 2024

33

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

A method for the automatic classification of chemical structures

12 July 2024

34

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors

12 July 2024

37

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

One-dimensional molecular representations and similarity calculations: methodology and validation

12 July 2024

38

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Analysis of neighborhood behavior in lead optimization and array design

12 July 2024

39

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Do structurally similar molecules have similar biological activity?

12 July 2024

45

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Comparison of molecular fingerprint methods on the basis of biological profile data

12 July 2024

46

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

47

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Assessing the reliability of a QSAR model's predictions

12 July 2024

48

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Do structurally similar ligands bind in a similar fashion?

12 July 2024

49

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Global mapping of pharmacological space

12 July 2024

50

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

51

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Quantifying the relationships among drug classes

12 July 2024

52

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Relating protein pharmacology by ligand chemistry

12 July 2024

53

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Robust ligand-based modeling of the biological targets of known drugs

12 July 2024

54

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Bio- and chemo-informatics beyond data management: crucial challenges and future opportunities

12 July 2024

55

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

56

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

On Outliers and Activity Cliffs - Why QSAR Often Disappoints

12 July 2024

57

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

SAR index: quantifying the nature of structure-activity relationships

12 July 2024

58

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

60

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Median Partitioning: a novel method for the selection of representative subsets from large compound pools.

12 July 2024

61

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

62

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Issues in representation of molecular structure the development of molecular connectivity

12 July 2024

64

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Recent advances on the role of topological indices in drug discovery research.

12 July 2024

65

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases.

12 July 2024

66

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Feature trees: a new molecular similarity measure based on tree matching.

12 July 2024

67

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

68

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Scaffold hopping using clique detection applied to reduced graphs.

12 July 2024

69

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

ErG: 2D pharmacophore descriptions for scaffold hopping.

12 July 2024

70

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

New 4-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures

12 July 2024

71

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

IcePick: a flexible surface-based system for molecular diversity

12 July 2024

72

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Molecular field extrema as descriptors of biological activity: definition and validation.

12 July 2024

73

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Ultrafast shape recognition to search compound databases for similar molecular shapes.

12 July 2024

75

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction

12 July 2024

76

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Chemoinformatics—an introduction for computer scientists

12 July 2024

78

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Selection of Descriptors According to Discrimination and Redundancy. Application to Chemical Structure Searching

12 July 2024

81

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

82

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

83

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Novel 2D fingerprints for ligand-based virtual screening

12 July 2024

84

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

12 July 2024

86

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

Scaffold hopping

88

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

On scaffolds and hopping in medicinal chemistry

12 July 2024

89

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Determination and mapping of activity-specific descriptor value ranges for the identification of active compounds.

12 July 2024

92

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Design and evaluation of a molecular fingerprint involving the transformation of property descriptor values into a binary classification scheme.

12 July 2024

93

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Predicting ligand binding to proteins by affinity fingerprinting

12 July 2024

95

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

One- to four-dimensional kernels for virtual screening and the prediction of physical, chemical, and biological properties.

12 July 2024

100

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Performance of similarity measures in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients

12 July 2024

101

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

An automated PLS search for biologically relevant QSAR descriptors.

12 July 2024

102

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Analysis and use of fragment-occurrence data in similarity-based virtual screening

12 July 2024

103

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

The hidden component of size in two-dimensional fragment descriptors: side effects on sampling in bioactive libraries

12 July 2024

108

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Combinatorial preferences affect molecular similarity/diversity calculations using binary fingerprints and Tanimoto coefficients

12 July 2024

110

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

Features of similarity

111

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Asymmetry of chemical similarity

12 July 2024

114

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Apparent asymmetry in fingerprint similarity searching is a direct consequence of differences in bit densities and molecular size

12 July 2024

115

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Balancing the influence of molecular complexity on fingerprint similarity searching.

12 July 2024

116

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Development of a compound class-directed similarity coefficient that accounts for molecular complexity effects in fingerprint searching.

12 July 2024

117

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Clustering files of chemical structures using the Székely-Rizzo generalization of Ward's method

12 July 2024

118

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Metric and Euclidean properties of dissimilarity coefficients

12 July 2024

119

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures

12 July 2024

120

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Evaluation of molecular similarity and molecular diversity methods using biological activity data

12 July 2024

121

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures

12 July 2024

123

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

The maximum common substructure as a molecular depiction in a supervised classification context: experiments in quantitative structure/biodegradability relationships.

12 July 2024

124

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4

12 July 2024

125

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem.

12 July 2024

126

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Recommendations for evaluation of computational methods

12 July 2024

127

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

What do we know and when do we know it?

12 July 2024

128

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Measuring CAMD technique performance: a virtual screening case study in the design of validation experiments

12 July 2024

129

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Consensus scoring for protein-ligand interactions

12 July 2024

131

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings

12 July 2024

135

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Combination of fingerprint-based similarity coefficients using data fusion

12 July 2024

136

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients

12 July 2024

137

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Fingerprint scaling increases the probability of identifying molecules with similar activity in virtual screening calculations

12 July 2024

138

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance

12 July 2024

139

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Scaffold hopping through virtual screening using 2D and 3D similarity descriptors: ranking, voting, and consensus scoring

12 July 2024

140

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbor information

12 July 2024

141

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

New methods for ligand-based virtual screening: use of data fusion and machine learning to enhance the effectiveness of similarity searching

12 July 2024

142

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

143

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

The use of consensus scoring in ligand-based virtual screening

12 July 2024

144

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Analysis of data fusion methods in virtual screening: theoretical model

12 July 2024

145

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Analysis of data fusion methods in virtual screening: similarity and group fusion

12 July 2024

146

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Substructural analysis. Novel approach to the problem of drug design

12 July 2024

147

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Generation of a focused set of GSK compounds biased toward ligand-gated ion-channel ligands.

12 July 2024

148

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

SLASH: a program for analysing the functional groups in molecules

12 July 2024

149

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Hierarchical strategy for identifying active chemotype classes in compound databases

12 July 2024

150

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Data shaving: a focused screening approach

12 July 2024

151

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Cheminformatics analysis and learning in a data pipelining environment

12 July 2024

152

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Using extended-connectivity fingerprints with Laplacian-modified Bayesian analysis in high-throughput screening follow-up

12 July 2024

153

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Classification of kinase inhibitors using a Bayesian model

12 July 2024

154

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

155

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Bayesian screening for active compounds in high-dimensional chemical spaces combining property descriptors and molecular fingerprints.

12 July 2024

157

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Bit silencing in fingerprints enables the derivation of compound class-directed similarity metrics

12 July 2024

158

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Analysis of a high-throughput screening data set using potency-scaled molecular similarity algorithms

12 July 2024

159

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Support-vector-machine-based ranking significantly improves the effectiveness of similarity searching using 2D fingerprints and multiple reference compounds

12 July 2024

160

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Stigmata: an algorithm to determine structural commonalities in diverse datasets

12 July 2024

161

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Comparison of 2D fingerprint methods for multiple-template similarity searching on compound activity classes of increasing structural diversity.

12 July 2024

162

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

Multiple-ligand-based virtual screening: methods and applications of the MTree approach

12 July 2024

163

1 reference

https://api.crossref.org/works/10.1007/978-1-60761-839-3_5

12 July 2024

Identifiers

1 reference

23 August 2017

1 reference