Optimal assignment methods for ligand-based virtual screening (Q27998698)

April 2022 Public Data File from Crossref

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April 2022 Public Data File from Crossref

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https://scigraph.springernature.com/pub.10.1186/1758-2946-1-14

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Do structurally similar molecules have similar biological activity?

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

20 March 2017

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Using quaternions to calculate RMSD

20 March 2017

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Recommendations for evaluation of computational methods

20 March 2017

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A critical assessment of docking programs and scoring functions

20 March 2017

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Benchmarking sets for molecular docking

7 April 2017

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Comparison of ligand- and structure-based virtual screening on the DUD data set.

7 April 2017

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FieldScreen: virtual screening using molecular fields. Application to the DUD data set.

29 September 2017

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Application of belief theory to similarity data fusion for use in analog searching and lead hopping

29 September 2017

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29 September 2017

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Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection--what can we learn from earlier mistakes?

29 September 2017

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Virtual screening and scaffold hopping based on GRID molecular interaction fields

29 September 2017

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The reduced graph descriptor in virtual screening and data-driven clustering of high-throughput screening data

29 September 2017

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Why do we need so many chemical similarity search methods?

29 September 2017

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Integration of virtual and high-throughput screening

29 September 2017

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Is there a difference between leads and drugs? A historical perspective

29 September 2017

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A geometric approach to macromolecule-ligand interactions

29 September 2017

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A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

29 September 2017

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Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking

29 September 2017

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Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

2 June 2018

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Empirical scoring functions for advanced protein-ligand docking with PLANTS.

27 November 2018

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27 November 2018

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Flexophore, a new versatile 3D pharmacophore descriptor that considers molecular flexibility

27 November 2018

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Managing bias in ROC curves.

27 November 2018

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Effects of inductive bias on computational evaluations of ligand-based modeling and on drug discovery

27 November 2018

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Kernel approach to molecular similarity based on iterative graph similarity.

27 November 2018

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

27 November 2018

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

27 November 2018

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Rotational superposition and least squares: the SVD and quaternions approaches yield identical results. Reply to the preceding comment by G. Kneller

27 November 2018

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Lead hopping using SVM and 3D pharmacophore fingerprints

27 November 2018

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Further development of reduced graphs for identifying bioactive compounds.

27 November 2018

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

27 November 2018

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Three-dimensional quantitative structure-activity relationships of cyclo-oxygenase-2 (COX-2) inhibitors: a comparative molecular field analysis.

27 November 2018

1 reference

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

27 November 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2820492

27 November 2018

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12 December 2020

Better than random? The chemotype enrichment problem

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12 December 2020

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

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12 December 2020

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12 December 2020

Ultrafast shape recognition: Evaluating a new ligand-based virtual screening technology

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12 December 2020

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

1 reference

12 December 2020

Atomic local neighborhood flexibility incorporation into a structured similarity measure for QSAR

1 reference

12 December 2020

Molecular docking using shape descriptors

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Kernel Functions for Attributed Molecular Graphs – A New Similarity-Based Approach to ADME Prediction in Classification and Regression

2 January 2022

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https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-14

The Hungarian method for the assignment problem

2 January 2022

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https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-14

A solution for the best rotation to relate two sets of vectors

2 January 2022

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https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-14

Automatic generation of 3D-atomic coordinates for organic molecules

2 January 2022

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https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-14

journals/jcheminf/JahnHFZ09

2 January 2022

Identifiers

DOI

10.1186/1758-2946-1-14

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DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

1041541765

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Fatcat ID

release_7ho5qwxl6jh57en6o45inyhbnm

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/7ho5qwxl6jh57en6o45inyhbnm

24 November 2022