High-quality and universal empirical atomic charges for chemoinformatics applications (Q27902322)

4

Radka Svobodová Vařeková

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Stanislav Geidl

1

Stanislav Geidl

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Tomáš Bouchal

2

Tomáš Bouchal

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Ruben Abagyan

7

Ruben Abagyan

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Jaroslav Koča

8

Jaroslav Koča

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author name string

Tomáš Raček

3

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Václav Hejret

5

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Aleš Křenek

Journal of Cheminformatics

6

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language of work or name

1 reference

2015

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published in

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AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules

volume

7

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issue

1

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page(s)

59

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cites work

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How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?

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Predicting pK(a) values of substituted phenols from atomic charges: comparison of different quantum mechanical methods and charge distribution schemes

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Prediction of pKa values for aliphatic carboxylic acids and alcohols with empirical atomic charge descriptors

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Meaningful Structural Descriptors from Charge Density

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

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Electronegativity Equalization Method: Parameterization and Validation for Large Sets of Organic, Organohalogene and Organometal Molecule.

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Rapid Prediction of Chemical Metabolism by Human UDP-glucuronosyltransferase Isoforms Using Quantum Chemical Descriptors Derived with the Electronegativity Equalization Method

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2 January 2022

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Identifiers

DOI

10.1186/S13321-015-0107-1

1 reference

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

2947062

DBLP publication ID

journals/jcheminf/GeidlBRVHKAK15

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

1000949236

0 references

OpenCitations bibliographic resource ID

2947062

1 reference