Machine learning estimates of natural product conformational energies (Q41876045)

13 October 2017

Machine learning estimates of natural product conformational energies (English)

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13 October 2017

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13 October 2017

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Frank M Boeckler

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Matthias Bauer

object named as

Matthias R Bauer

2

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Rainer Wilcken

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Rainer Wilcken

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Gisbert Schneider

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object named as

Gisbert Schneider

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13 October 2017

Andreas Lange

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author name string

Michael Reutlinger

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13 October 2017

16 January 2014

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PLOS Computational Biology

13 October 2017

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13 October 2017

10

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13 October 2017

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13 October 2017

e1003400

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Creative Commons Attribution 4.0 International

13 October 2017

start time

16 January 2014

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April 2022 Public Data File from Crossref

copyright status

copyrighted

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cites work

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

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On some aspects of validation of predictive quantitative structure-activity relationship models

5 June 2018

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Understanding the inhibitory effect of highly potent and selective archazolides binding to the vacuolar ATPase

5 June 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3894151

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

5 June 2018

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Molecular dynamics simulations and drug discovery

5 June 2018

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Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

5 June 2018

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Introduction to machine learning for brain imaging

5 June 2018

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A self-learning algorithm for biased molecular dynamics

5 June 2018

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Potential energy surfaces fitted by artificial neural networks.

5 June 2018

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Distance phenomena in high-dimensional chemical descriptor spaces: consequences for similarity-based approaches

5 June 2018

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Inhibitors of V-ATPases: old and new players

5 June 2018

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y-Randomization and its variants in QSPR/QSAR.

5 June 2018

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Design, synthesis, and biological evaluation of novel analogues of archazolid: a highly potent simplified V-ATPase inhibitor.

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3894151

Archazolid and apicularen: novel specific V-ATPase inhibitors

5 June 2018

1 reference

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Structure of the rotor of the V-Type Na+-ATPase from Enterococcus hirae

5 June 2018

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Gaussian processes for machine learning

5 June 2018

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Conformational sampling for the impatient

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3894151

Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: dopamine and benzodiazepine agonists.

5 June 2018

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Finding density functionals with machine learning.

5 June 2018

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Optimizing transition states via kernel-based machine learning.

18 August 2018

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Bi-fidelity fitting and optimization.

18 August 2018

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Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds.

18 August 2018

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

18 August 2018

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Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning.

18 August 2018

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Molecular building kit of fused-proline-derived peptide mimetics allowing specific adjustment of the dihedral Psi angle

18 August 2018

1 reference

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Machine learning models for lipophilicity and their domain of applicability.

18 August 2018

1 reference

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"Learn on the fly": a hybrid classical and quantum-mechanical molecular dynamics simulation.

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3894151

Archazolids, new cytotoxic macrolactones from Archangium gephyra (Myxobacteria). Production, isolation, physico-chemical and biological properties.

18 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3894151

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

18 August 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PCBI.1003400

Electronic structure calculations on workstation computers: The program system turbomole

21 January 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PCBI.1003400

21 January 2018

On Estimating Regression

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PCBI.1003400

Prediction with Gaussian Processes: From Linear Regression to Linear Prediction and Beyond

21 January 2018

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Approach to potential energy surfaces by neural networks. A review of recent work

21 January 2018

1 reference

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Two Distinct Conformers of the Cyclic Heptapeptide Phakellistatin 2 Isolated from the Fijian Marine SpongeStylotellaaurantium

21 January 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PCBI.1003400

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

21 January 2018

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12 December 2020

Chance correlations in structure-activity studies using multiple regression analysis

1 reference

12 December 2020

Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery

1 reference

12 December 2020

Simultaneous determination of the conformation and relative configuration of archazolide a by using nuclear overhauser effects, J couplings, and residual dipolar couplings.

1 reference

12 December 2020

Rational Molecular Design and EPC Synthesis of a Type VI beta-Turn Inducing Peptide Mimetic This work was supported by the BMBF and the Fonds der Chemischen Industrie. EPC=enantiomerically pure compound

1 reference

12 December 2020

Stereochemical Determination of Archazolid A and B, Highly Potent Vacuolar-Type ATPase Inhibitors from the MyxobacteriumArchangiumgephyra

1 reference

12 December 2020

10.1371/JOURNAL.PCBI.1003400

Identifiers

DOI

1 reference

journals/ploscb/RuppBWLRBS14

13 October 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

PMC publication ID

3894151

13 October 2017

PubMed publication ID

24453952

1 reference

PMC publication ID

3894151