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Research article

First published 2014-6

On the Relationship between Molecular Hit Rates in High-Throughput Screening and Molecular Descriptors

Mari Hansson, John Pemberton, Ola Engkvist [...]

Journal of Biomolecular Screening

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Research article

First published 2013-5

Computation of models for prediction of blood brain barrier permeability using molecular descriptors

Vikas Sharma, Harish Dureja, Vipin Kumar

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2020-2

Molecular structures and calculations of reactivity descriptors of new di-organotin (IV) phenoxyacetohydroxamate complexes: Insights from density functional theory

Vineet Kumar Choudhary, Sachin Bhardwaj, Arvind Kumar Bhatt [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2023-6

Methoxy 13 C NMR Chemical Shift as a Molecular Descriptor in the Structural Analysis of Flavonoids and Other Phenolic Compounds

Pawan K. Agrawal, Gerald Blunden

Natural Product Communications

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Research article

First published 2009-5

Models for prediction of anti- HIV-1 activity of 5-Alkyl-2-alkylamino-6-(2,6-difluorophenylalkyl)-3,4-dihydropyrimidin-4(3H)-ones using random forest,decision tree and moving average analysis

Rohit Dutt, Harish Dureja, A.K. Madan

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2010-11

Models for Cannabinoid-1 Receptor Antagonistic Activity of Substituted 2-(3-Pyrazolyl)-1,3,4-Oxadiazoles

R. Dutt, A.K. Madan

In Silico Biology

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Research article

First published 2005-04

Development of CYP3A4 Inhibition Models: Comparisons of Machine-Learning Techniques and Molecular Descriptors

Rieko Arimoto, Madhu-Ashni Prasad, Eric M. Gifford

Journal of Biomolecular Screening

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Research article

First published 2011

Support Vector Machine Based Classification Model for Screening Plasmodium falciparum Proliferation Inhibitors and Non-Inhibitors

Sangeetha Subramaniam, Monica Mehrotra, Dinesh Gupta

Biomedical Engineering and Computational Biology

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Research article

First published 2020-04-30

Molecular topological description of bacterial hypertrees

Muhammad Imran, Muhammad Kamran Siddiqui, Abdul Qudair Baig [...]

Journal of Intelligent & Fuzzy Systems: Applications in Engineering and Technology

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Research article

First published 2009-7

Quantum similarity studies on the antimalarial agent Artemisinin

Álvaro Fernández, Luis Rincón, Rafael Almeida

Journal of Computational Methods in Sciences and Engineering

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