Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance (Q79217764)

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20 December 2019

title

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

1 reference

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20 December 2019

author name string

Chris Williams

series ordinal

1

1 reference

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20 December 2019

publication date

1 August 2006

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20 December 2019

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20 December 2019

volume

10

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20 December 2019

issue

3

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20 December 2019

page(s)

311-332

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Chemical database techniques in drug discovery

20 December 2019

cites work

1 reference

12 December 2020

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12 December 2020

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12 December 2020

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

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Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis

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12 December 2020

The refined 1.9-Å X-ray crystal structure of d-Phe-Pro-Arg chloromethylketone-inhibited human α-thrombin: Structure analysis, overall structure, electrostatic properties, detailed active-site geometry, and structure-function relationships

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12 December 2020

Crystal structures of the catalytic domain of phosphodiesterase 4B complexed with AMP, 8-Br-AMP, and rolipram.

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12 December 2020

Do structurally similar molecules have similar biological activity?

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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

Finding more needles in the haystack: A simple and efficient method for improving high-throughput docking results.

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12 December 2020

Predicting the genotoxicity of secondary and aromatic amines using data subsetting to generate a model ensemble

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12 December 2020

Syntheses of monocyclic and bicyclic 2,4(1H,3H)-pyrimidinediones and their serotonin 2 antagonist activities

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12 December 2020

Decision forest: combining the predictions of multiple independent decision tree models

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12 December 2020

Descriptors you can count on? Normalized and filtered pharmacophore descriptors for virtual screening

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12 December 2020

Three new consensus QSAR models for the prediction of Ames genotoxicity

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12 December 2020

Reoptimization of MDL keys for use in drug discovery

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12 December 2020

Phosphodiesterase 5 inhibitors: current status and potential applications

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12 December 2020

Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations

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12 December 2020

Why do we need so many chemical similarity search methods?

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12 December 2020

New predictors for several ADME/Tox properties: aqueous solubility, human oral absorption, and Ames genotoxicity using topological descriptors

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12 December 2020

Stigmata: an algorithm to determine structural commonalities in diverse datasets

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Evaluation of docking performance: comparative data on docking algorithms

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12 December 2020

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

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12 December 2020

A glutamine switch mechanism for nucleotide selectivity by phosphodiesterases

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12 December 2020

"Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening

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12 December 2020

2D QSAR consensus prediction for high-throughput virtual screening. An application to COX-2 inhibition modeling and screening of the NCI database

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12 December 2020

Searching techniques for databases of two- and three-dimensional chemical structures

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12 December 2020

Binary QSAR: a new method for the determination of quantitative structure activity relationships.

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12 December 2020

Detailed analysis of scoring functions for virtual screening

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12 December 2020

X-ray structure of active site-inhibited clotting factor Xa. Implications for drug design and substrate recognition

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12 December 2020

How does consensus scoring work for virtual library screening? An idealized computer experiment

1 reference

12 December 2020

Database searching for compounds with similar biological activity using short binary bit string representations of molecules

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12 December 2020

Chemical Similarity Searching

1 reference

COCI

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

10.1007/S11030-006-9039-Z

12 September 2021

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:17031535 AND SRC:MED&resulttype=core&format=json

20 December 2019

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