Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study
Kumar, Nandan, Saha, Soumen, Sastry, G. Narahari
Published in Physical chemistry chemical physics : PCCP (14.04.2021)
Published in Physical chemistry chemical physics : PCCP (14.04.2021)
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Journal Article
Polypharmacology guided drug repositioning approach for SARS-CoV2
Jamir, Esther, Sarma, Himakshi, Priyadarsinee, Lipsa, Kiewhuo, Kikrusenuo, Nagamani, Selvaraman, Sastry, G Narahari
Published in PloS one (09.08.2023)
Published in PloS one (09.08.2023)
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Journal Article
Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study
Kumar, Yenamareddy Bhargav, Pandey, Anwesh, Kumar, Nandan, Sastry, G. Narahari
Published in Journal of computational chemistry (30.01.2023)
Published in Journal of computational chemistry (30.01.2023)
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Journal Article
A perspective on the nature of cation-π interactions
Kumar, Nandan, Gaur, Anamika Singh, Sastry, G Narahari
Published in Journal of chemical sciences (Bangalore, India) (01.12.2021)
Published in Journal of chemical sciences (Bangalore, India) (01.12.2021)
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Journal Article
Artificial intelligence in virtual screening: Models versus experiments
Arul Murugan, N., Ruba Priya, Gnana, Narahari Sastry, G., Markidis, Stefano
Published in Drug discovery today (01.07.2022)
Published in Drug discovery today (01.07.2022)
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Journal Article
Graphane versus graphene: a computational investigation of the interaction of nucleobases, aminoacids, heterocycles, small molecules (CO2, H2O, NH3, CH4, H2), metal ions and onium ions
Umadevi, Deivasigamani, Narahari Sastry, G
Published in Physical chemistry chemical physics : PCCP (01.01.2015)
Published in Physical chemistry chemical physics : PCCP (01.01.2015)
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Journal Article
Chemoinformatics and Machine Learning Approaches for Identifying Antiviral Compounds
John, Lijo, Soujanya, Yarasi, Mahanta, Hridoy Jyoti, Narahari Sastry, G.
Published in Molecular informatics (01.04.2022)
Published in Molecular informatics (01.04.2022)
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Journal Article
CLC-Pred: A freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds
Lagunin, Alexey A, Dubovskaja, Varvara I, Rudik, Anastasia V, Pogodin, Pavel V, Druzhilovskiy, Dmitry S, Gloriozova, Tatyana A, Filimonov, Dmitry A, Sastry, Narahari G, Poroikov, Vladimir V
Published in PloS one (01.01.2018)
Published in PloS one (01.01.2018)
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Journal Article
Where to bind in buckybowls? The dilemma of a metal ion
VIJAY, Dolly, SAKURAI, Hidehiro, SUBRAMANIAN, V, NARAHARI SASTRY, G
Published in Physical chemistry chemical physics : PCCP (01.01.2012)
Published in Physical chemistry chemical physics : PCCP (01.01.2012)
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Journal Article
Exploring the size dependence of cyclic and acyclic π-systems on cation-π binding
VIJAY, Dolly, NARAHARI SASTRY, G
Published in Physical chemistry chemical physics : PCCP (01.01.2008)
Published in Physical chemistry chemical physics : PCCP (01.01.2008)
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Journal Article
Analyzing the cation-aromatic interactions in proteins: Cation-aromatic database V2.0
Kumar, Y Bhargav, Kumar, Nandan, John, Lijo, Mahanta, Hridoy Jyoti, Vaikundamani, S, Nagamani, Selvaraman, Sastry, G Madhavi, Sastry, G Narahari
Published in Proteins, structure, function, and bioinformatics (01.02.2024)
Published in Proteins, structure, function, and bioinformatics (01.02.2024)
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Journal Article