(Q36365145)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16404528%20AND%20SRC:MED&resulttype=core&format=json

15 January 2020

review article

1 reference

title

Molecular similarity and diversity in chemoinformatics: from theory to applications (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16404528%20AND%20SRC:MED&resulttype=core&format=json

15 January 2020

0 references

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16404528%20AND%20SRC:MED&resulttype=core&format=json

15 January 2020

author name string

Ana G Maldonado

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16404528%20AND%20SRC:MED&resulttype=core&format=json

15 January 2020

J P Doucet

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16404528%20AND%20SRC:MED&resulttype=core&format=json

15 January 2020

Bo-Tao Fan

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16404528%20AND%20SRC:MED&resulttype=core&format=json

15 January 2020

publication date

1 February 2006

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16404528%20AND%20SRC:MED&resulttype=core&format=json

15 January 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16404528%20AND%20SRC:MED&resulttype=core&format=json

15 January 2020

volume

10

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16404528%20AND%20SRC:MED&resulttype=core&format=json

15 January 2020

page(s)

39-79

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16404528%20AND%20SRC:MED&resulttype=core&format=json

15 January 2020

issue

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16404528%20AND%20SRC:MED&resulttype=core&format=json

https://scigraph.springernature.com/pub.10.1007/s11030-006-8697-1

15 January 2020

exact match

0 references

cites work

Structural, chemical topological, electrotopological and electronic structure hypotheses

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Crossref

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DISSIM: a program for the analysis of chemical diversity.

21 January 2018

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Crossref

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Using molecular similarity to construct accurate semiempirical electronic structure theories

21 January 2018

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12 December 2020

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

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12 December 2020

Comparative molecular field analysis of in vitro growth inhibition of L1210 and HCT-8 cells by some pyrazoloacridines

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12 December 2020

Novel variable selection quantitative structure--property relationship approach based on the k-nearest-neighbor principle

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12 December 2020

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

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12 December 2020

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

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12 December 2020

Surface descriptors for protein-ligand affinity prediction.

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12 December 2020

"Lead hopping". Validation of topomer similarity as a superior predictor of similar biological activities

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12 December 2020

Unsupervised forward selection: a method for eliminating redundant variables.

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12 December 2020

Enabling the exploration of biochemical pathways

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12 December 2020

QSAR and classification models of a novel series of COX-2 selective inhibitors: 1,5-diarylimidazoles based on support vector machines.

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12 December 2020

Design of diverse and focused combinatorial libraries using an alternating algorithm.

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12 December 2020

Combinatorial informatics in the post-genomics ERA.

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12 December 2020

Diagnosing breast cancer based on support vector machines.

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12 December 2020

Hit-directed nearest-neighbor searching.

1 reference

12 December 2020

IcePick: a flexible surface-based system for molecular diversity

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12 December 2020

Predictive Toxicology: Benchmarking Molecular Descriptors and Statistical Methods

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12 December 2020

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

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12 December 2020

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12 December 2020

On the prediction of binding properties of drug molecules by comparative molecular field analysis

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12 December 2020

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12 December 2020

Methods for compound selection focused on hits and application in drug discovery

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12 December 2020

On the use of neural network ensembles in QSAR and QSPR.

1 reference

12 December 2020

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

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12 December 2020

SitePrint: three-dimensional pharmacophore descriptors derived from protein binding sites for family based active site analysis, classification, and drug design.

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12 December 2020

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12 December 2020

Evaluation of similarity measures for searching the dictionary of natural products database.

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12 December 2020

Sensitivity analysis and other improvements to tailored combinatorial library design

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12 December 2020

Variability of molecular descriptors in compound databases revealed by Shannon entropy calculations

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12 December 2020

High-diversity combinatorial libraries

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12 December 2020

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

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12 December 2020

A new descriptor for structure-property and structure-activity correlations.

1 reference

12 December 2020

Mining high-throughput screening data of combinatorial libraries: development of a filter to distinguish hits from nonhits

1 reference

12 December 2020

Active learning with support vector machines in the drug discovery process.

1 reference

12 December 2020

New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them

1 reference

12 December 2020

Using ensembles to classify compounds for drug discovery

1 reference

12 December 2020

1 reference

12 December 2020

A Novel Subshape Molecular Descriptor

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12 December 2020

Self-similarity and protein chains

1 reference

12 December 2020

Neural network studies. 2. Variable selection.

1 reference

12 December 2020

Drugs and Nondrugs: An Effective Discrimination with Topological Methods and Artificial Neural Networks

1 reference

12 December 2020

QSAR models for the prediction of binding affinities to human serum albumin using the heuristic method and a support vector machine.

1 reference

12 December 2020

Molecular diversity management strategies for building and enhancement of diverse and focused lead discovery compound screening collections

1 reference

12 December 2020

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

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12 December 2020

Functional diversity of compound libraries

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12 December 2020

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12 December 2020

Diversity measures for enhancing ADME admissibility of combinatorial libraries

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12 December 2020

Property distributions: differences between drugs, natural products, and molecules from combinatorial chemistry

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12 December 2020

A universal molecular descriptor system for prediction of logP, logS, logBB, and absorption

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12 December 2020

Integrating virtual screening in lead discovery

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12 December 2020

Bioactive diversity and screening library selection via affinity fingerprinting

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12 December 2020

Logistic regression and artificial neural network classification models: a methodology review

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12 December 2020

Compound decomposition: a new drug discovery tool?

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12 December 2020

Comparison of support vector machine and artificial neural network systems for drug/nondrug classification

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12 December 2020

Classification of biologically active compounds by median partitioning

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12 December 2020

Virtual screening methods that complement HTS.

1 reference

12 December 2020

Drug discovery using support vector machines. The case studies of drug-likeness, agrochemical-likeness, and enzyme inhibition predictions

1 reference

12 December 2020

Protegrin structure-activity relationships: using homology models of synthetic sequences to determine structural characteristics important for activity.

1 reference

12 December 2020

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12 December 2020

Computational approaches for combinatorial library design and molecular diversity analysis

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12 December 2020

A novel method for building regression tree models for QSAR based on artificial ant colony systems

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12 December 2020

Fuzzy pharmacophore models from molecular alignments for correlation-vector-based virtual screening

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12 December 2020

Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Neural Networks

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12 December 2020

Pursuing the leadlikeness concept in pharmaceutical research.

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12 December 2020

CoMFA validation of the superposition of six classes of compounds which block GABA receptors non-competitively.

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12 December 2020

Biological spectra analysis: Linking biological activity profiles to molecular structure

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12 December 2020

New diversity calculations algorithms used for compound selection

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12 December 2020

Computational bioinorganic chemistry. Part III. The tools of the trade: from high-level ab initio calculations to structural bioinformatics

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12 December 2020

Structure-based library design: molecular modelling merges with combinatorial chemistry

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12 December 2020

Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions

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12 December 2020

Diagnosing anorexia based on partial least squares, back propagation neural network, and support vector machines.

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12 December 2020

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12 December 2020

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

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12 December 2020

QSAR study of ethyl 2-[(3-methyl-2,5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl) pyrimidine-5-carboxylate: an inhibitor of AP-1 and NF-kappa B mediated gene expression based on support vector machines.

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12 December 2020

Variable selection for QSAR by artificial ant colony systems

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12 December 2020

Structure-activity relationships of antifilarial antimycin analogues: a multivariate pattern recognition study.

1 reference

12 December 2020

Feature selection for structure-activity correlation using binary particle swarms

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12 December 2020

Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional molecular descriptors

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12 December 2020

Luddite: an information-theoretic library design tool

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12 December 2020

Drug design by machine learning: support vector machines for pharmaceutical data analysis

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12 December 2020

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

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COCI

https://opencitations.net/index/coci/api/v1/citations/10.1021/CI00057A005

Chemical Similarity Searching

11 September 2021

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COCI

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

Approaches to Measure Chemical Similarity– a Review

12 September 2021

1 reference

COCI

https://opencitations.net/index/api/v1/citations/10.1002/QSAR.200330831

10.1007/S11030-006-8697-1

18 January 2024

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16404528%20AND%20SRC:MED&resulttype=core&format=json

15 January 2020

1 reference