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A practical guide to large-scale docking.

Nature protocols

Bender BJ, Gahbauer S, Luttens A, Lyu J, Webb CM, Stein RM, Fink EA, Balius TE, Carlsson J, Irwin JJ, Shoichet BK.
PMID: 34561691
Nat Protoc. 2021 Oct;16(10):4799-4832. doi: 10.1038/s41596-021-00597-z. Epub 2021 Sep 24.

Structure-based docking screens of large compound libraries have become common in early drug and probe discovery. As computer efficiency has improved and compound libraries have grown, the ability to screen hundreds of millions, and even billions, of compounds has...

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Bender BJ, Gahbauer S, Luttens A, et al. A practical guide to large-scale docking. Nat Protoc. 2021;16(10):4799-4832doi: 10.1038/s41596-021-00597-z.
Bender, B. J., Gahbauer, S., Luttens, A., Lyu, J., Webb, C. M., Stein, R. M., Fink, E. A., Balius, T. E., Carlsson, J., Irwin, J. J., & Shoichet, B. K. (2021). A practical guide to large-scale docking. Nature protocols, 16(10), 4799-4832. https://doi.org/10.1038/s41596-021-00597-z
Bender, Brian J, et al. "A practical guide to large-scale docking." Nature protocols vol. 16,10 (2021): 4799-4832. doi: https://doi.org/10.1038/s41596-021-00597-z
Bender BJ, Gahbauer S, Luttens A, Lyu J, Webb CM, Stein RM, Fink EA, Balius TE, Carlsson J, Irwin JJ, Shoichet BK. A practical guide to large-scale docking. Nat Protoc. 2021 Oct;16(10):4799-4832. doi: 10.1038/s41596-021-00597-z. Epub 2021 Sep 24. PMID: 34561691; PMCID: PMC8522653.
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Profiling the structural determinants of aminoketone derivatives as hNET and hDAT reuptake inhibitors by field-based QSAR based on molecular docking.

Technology and health care : official journal of the European Society for Engineering and Medicine

Wang P, Jing C, Yu P, Lu M, Xu X, Pei Q, Yan F.
PMID: 33682763
Technol Health Care. 2021;29:257-273. doi: 10.3233/THC-218024.

BACKGROUND: Bupropion, one of the dual norepinephrine and dopamine reuptake inhibitors (NDRIs), is an aminoketone derivative performed effect in improving cognitive function for depression. However, its therapeutic effect is unsatisfactory due to poor clinical response, and there are only...

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Wang P, Jing C, Yu P, et al. Profiling the structural determinants of aminoketone derivatives as hNET and hDAT reuptake inhibitors by field-based QSAR based on molecular docking. Technol Health Care. 2021;29:257-273doi: 10.3233/THC-218024.
Wang, P., Jing, C., Yu, P., Lu, M., Xu, X., Pei, Q., & Yan, F. (2021). Profiling the structural determinants of aminoketone derivatives as hNET and hDAT reuptake inhibitors by field-based QSAR based on molecular docking. Technology and health care : official journal of the European Society for Engineering and Medicine, 29257-273. https://doi.org/10.3233/THC-218024
Wang, Panpan, et al. "Profiling the structural determinants of aminoketone derivatives as hNET and hDAT reuptake inhibitors by field-based QSAR based on molecular docking." Technology and health care : official journal of the European Society for Engineering and Medicine vol. 29 (2021): 257-273. doi: https://doi.org/10.3233/THC-218024
Wang P, Jing C, Yu P, Lu M, Xu X, Pei Q, Yan F. Profiling the structural determinants of aminoketone derivatives as hNET and hDAT reuptake inhibitors by field-based QSAR based on molecular docking. Technol Health Care. 2021;29:257-273. doi: 10.3233/THC-218024. PMID: 33682763; PMCID: PMC8150508.
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Identification of the constituents and the cancer-related targets of the fruit of Solanum nigrum based on molecular docking and network pharmacology.

Journal of pharmaceutical and biomedical analysis

Yang L, Gao S, Su Z, Qin X, Li Z.
PMID: 33892394
J Pharm Biomed Anal. 2021 Jun 05;200:114067. doi: 10.1016/j.jpba.2021.114067. Epub 2021 Apr 20.

The fruit of Solanum nigrum (FSN) exhibited a variety of biological activities. However, the chemical composition of the fruit, as well as the steroidal alkaloids responsible for the bioactivity and the mechanism of action need to be further studied....

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Yang L, Gao S, Su Z, et al. Identification of the constituents and the cancer-related targets of the fruit of Solanum nigrum based on molecular docking and network pharmacology. J Pharm Biomed Anal. 2021;200:114067doi: 10.1016/j.jpba.2021.114067.
Yang, L., Gao, S., Su, Z., Qin, X., & Li, Z. (2021). Identification of the constituents and the cancer-related targets of the fruit of Solanum nigrum based on molecular docking and network pharmacology. Journal of pharmaceutical and biomedical analysis, 200114067. https://doi.org/10.1016/j.jpba.2021.114067
Yang, LinJiao, et al. "Identification of the constituents and the cancer-related targets of the fruit of Solanum nigrum based on molecular docking and network pharmacology." Journal of pharmaceutical and biomedical analysis vol. 200 (2021): 114067. doi: https://doi.org/10.1016/j.jpba.2021.114067
Yang L, Gao S, Su Z, Qin X, Li Z. Identification of the constituents and the cancer-related targets of the fruit of Solanum nigrum based on molecular docking and network pharmacology. J Pharm Biomed Anal. 2021 Jun 05;200:114067. doi: 10.1016/j.jpba.2021.114067. Epub 2021 Apr 20. PMID: 33892394.
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In silico study of some selective phytochemicals against a hypothetical SARS-CoV-2 spike RBD using molecular docking tools.

Computers in biology and medicine

Nag A, Paul S, Banerjee R, Kundu R.
PMID: 34481181
Comput Biol Med. 2021 Oct;137:104818. doi: 10.1016/j.compbiomed.2021.104818. Epub 2021 Aug 28.

BACKGROUND: This world is currently witnessing a pandemic outbreak of 'COVID-19' caused by a positive-strand RNA virus 'SARS-CoV-2'. Millions have succumbed globally to the disease, and the numbers are increasing day by day. The viral genome enters into the...

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Nag A, Paul S, Banerjee R, et al. In silico study of some selective phytochemicals against a hypothetical SARS-CoV-2 spike RBD using molecular docking tools. Comput Biol Med. 2021;137:104818doi: 10.1016/j.compbiomed.2021.104818.
Nag, A., Paul, S., Banerjee, R., & Kundu, R. (2021). In silico study of some selective phytochemicals against a hypothetical SARS-CoV-2 spike RBD using molecular docking tools. Computers in biology and medicine, 137104818. https://doi.org/10.1016/j.compbiomed.2021.104818
Nag, Anish, et al. "In silico study of some selective phytochemicals against a hypothetical SARS-CoV-2 spike RBD using molecular docking tools." Computers in biology and medicine vol. 137 (2021): 104818. doi: https://doi.org/10.1016/j.compbiomed.2021.104818
Nag A, Paul S, Banerjee R, Kundu R. In silico study of some selective phytochemicals against a hypothetical SARS-CoV-2 spike RBD using molecular docking tools. Comput Biol Med. 2021 Oct;137:104818. doi: 10.1016/j.compbiomed.2021.104818. Epub 2021 Aug 28. PMID: 34481181; PMCID: PMC8401086.
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Showing 73 to 76 of 76 entries