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Publisher : bmc Subject : chemical engineering Subject : chemical physics Subject : protein structure Subject : research article Subject : ultraviolet Subject : wavefunction methods فلترة بواسطة : موضوع

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Splitting chemical structure data sets for federated privacy-preserving machine learning

Authors : Noé Sturm; Wouter Heyndrickx; Ansgar Schuffenhauer

Subjects: Technology; Multiple Partners; Scaffold tree

Source: Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-14 (2021)Journal of Cheminformatics

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Optimized SQE atomic charges for peptides accessible via a web application

Authors : Ondřej Schindler; Radka Svobodová; Jaroslav Koča

Subjects: 0301 basic medicine; Electronegativity equalization; Empirical methods

Source: Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-11 (2021)Journal of Cheminformatics

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Rhodanine-3-acetamide derivatives as aldose and aldehyde reductase inhibitors to treat diabetic complications: synthesis, biological evaluation, molecular docking and simulation studies

Authors : Sadia Sarwar; Shafiq Ur Rahman; Jamshed Iqbal

Subjects: genetic structures; 010402 general chemistry; behavioral disciplines and activities

Source: BMC Chemistry, Vol 15, Iss 1, Pp 1-15 (2021)BMC Chemistry

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Exploring the influence of human mobility factors and spread prediction on early COVID-19 in the USA

Authors : Zhicheng Zheng; Pinde Fu; Yan Yu

Subjects: medicine.medical_specialty; Human mobility; Human Migration

Source: BMC Public Health, Vol 21, Iss 1, Pp 1-13 (2021)BMC Public Health

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Visualization of very large high-dimensional data sets as minimum spanning trees

Authors : Daniel Probst; Jean-Louis Reymond

Subjects: FOS: Computer and information sciences; J.2; Computer Vision and Pattern Recognition (cs.CV)

Source: Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-13 (2020)Probst, Daniel; Reymond, Jean-Louis (2020). Visualization of very large high-dimensional data sets as minimum spanning trees. Journal of

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A mathematical model for simulating the phase-based transmissibility of a novel coronavirus

Authors : Ze Yu Zhao; Ling Yin; Tianmu Chen

Subjects: Disease reservoir; Time Factors; Secondary infection

Source: Infectious Diseases of Poverty, Vol 9, Iss 1, Pp 1-8 (2020)Infectious Diseases of PovertyInfectious diseases of poverty, 9:24

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Accuracy in detecting inadequate research reporting by early career peer reviewers using an online CONSORT-based peer-review tool (COBPeer) versus the usual peer-review process: a cross-sectional diagnostic study

Authors : Alessandro Recchioni; Gabriel Baron; Perrine Crequit ...

Subjects: Research Report; medicine.medical_specialty; MEDLINE

Source: BMC Medicine, Vol 17, Iss 1, Pp 1-12 (2019)BMC MedicineBMC Medicine, BioMed Central, 2019, 17

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JPlogP: an improved logP predictor trained using predicted data

Authors : Jeffrey Plante; Stephane Werner

Subjects: 0301 basic medicine; Quantitative structure–activity relationship; Single model

Source: Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-10 (2018)Journal of Cheminformatics

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Evaluating parameters for ligand-based modeling with random forest on sparse data sets

Authors : Kensert, Alexander; Alvarsson, Jonathan; Norinder, Ulf

Subjects: Technology; IN-SILICO PREDICTION; Chemistry, Multidisciplinary

Source: Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-10 (2018)Journal of Cheminformatics

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The influence of solid state information and descriptor selection on statistical models of temperature dependent aqueous solubility

Authors : Elaine Martin; Kevin J. Roberts; Richard L. Marchese Robinson

Subjects: Work (thermodynamics); Materials science; Melting point

Source: Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-21 (2018)Journal of Cheminformatics

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