Search results: Sage Journals

Free accessResearch articleFirst published June, 2014

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

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

Journal of Biomolecular Screening

Restricted accessResearch articleFirst published May, 2013

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

Restricted accessResearch articleFirst published February, 2020

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

Open accessResearch articleFirst published June, 2023

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

Restricted accessResearch articleFirst published 2026

Defining a quantitative metric for sulfenamide–sulfur interaction in rubber compounds

Helson Moreira da Costa, Valéria Dutra Ramos

Journal of Elastomers & Plastics

Restricted accessResearch articleFirst published May, 2009

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

Free accessResearch articleFirst published November, 2010

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

R. Dutt, A.K. Madan

In Silico Biology

Free accessResearch articleFirst published April, 2005

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

Open accessResearch articleFirst 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

Restricted accessResearch articleFirst published April 30, 2020

Molecular topological description of bacterial hypertrees

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

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

Free accessResearch articleFirst published June, 2014

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

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

Journal of Biomolecular Screening

Restricted accessResearch articleFirst published May, 2013

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

Restricted accessResearch articleFirst published February, 2020

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

Open accessResearch articleFirst published June, 2023

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

Restricted accessResearch articleFirst published 2026

Defining a quantitative metric for sulfenamide–sulfur interaction in rubber compounds

Helson Moreira da Costa, Valéria Dutra Ramos

Journal of Elastomers & Plastics

Restricted accessResearch articleFirst published May, 2009

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

Free accessResearch articleFirst published November, 2010

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

R. Dutt, A.K. Madan

In Silico Biology

Free accessResearch articleFirst published April, 2005

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

Open accessResearch articleFirst 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

Restricted accessResearch articleFirst published April 30, 2020

Molecular topological description of bacterial hypertrees

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

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