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Showing results for molegro no
Search for Manlegro NO instead (2 results)
Molegro Virtual Docker for Docking.
Bitencourt-Ferreira G, de Azevedo WF Jr. Bitencourt-Ferreira G, et al. Methods Mol Biol. 2019;2053:149-167. doi: 10.1007/978-1-4939-9752-7_10. Methods Mol Biol. 2019. PMID: 31452104
Molegro Virtual Docker is a protein-ligand docking simulation program that allows us to carry out docking simulations in a fully integrated computational package. ...
Molegro Virtual Docker is a protein-ligand docking simulation program that allows us to carry out docking simulations in a fully inte …
Docking with GemDock.
Bitencourt-Ferreira G, de Azevedo WF Jr. Bitencourt-Ferreira G, et al. Methods Mol Biol. 2019;2053:169-188. doi: 10.1007/978-1-4939-9752-7_11. Methods Mol Biol. 2019. PMID: 31452105
GEMDOCK has been applied to a wide range of protein systems with docking accuracy similar to other docking programs such as Molegro Virtual Docker, AutoDock4, and AutoDock Vina. In this chapter, we explain how to carry out protein-ligand docking simulations with GEMDOCK. . …
GEMDOCK has been applied to a wide range of protein systems with docking accuracy similar to other docking programs such as Molegro V …
Alkaloids as Potential Anti-HIV Agents.
Rani N, Singh R, Kumar P, Sharma P, Kaur R, Arora R, Singh TG. Rani N, et al. Curr HIV Res. 2023;21(4):240-247. doi: 10.2174/1570162X21666230608114130. Curr HIV Res. 2023. PMID: 37291776
In this study, the authors used a molecular docking approach to evaluate the anti-HIV potential of 64 alkaloids. METHODS: The authors used the Molegro Virtual Docker software to dock the alkaloids into the active sites of three HIV enzymes: protease, integrase, and non-nuc …
In this study, the authors used a molecular docking approach to evaluate the anti-HIV potential of 64 alkaloids. METHODS: The authors used t …
Resistance-associated mutations to the anti-SARS-CoV-2 agent nirmatrelvir: Selection not induction.
Colson P, Delerce J, Pontarotti P, Devaux C, La Scola B, Fantini J, Raoult D. Colson P, et al. J Med Virol. 2024 Feb;96(2):e29462. doi: 10.1002/jmv.29462. J Med Virol. 2024. PMID: 38363015
SARS-CoV-2 protease with major mutation E166V was generated with Swiss Pdb Viewer and Molegro Molecular Viewer. We detected 22 (58%) of the resistance-associated mutations in 417 (0.67%) of the genomes analyzed; 325 (78%) of these genomes had been obtained from samples col …
SARS-CoV-2 protease with major mutation E166V was generated with Swiss Pdb Viewer and Molegro Molecular Viewer. We detected 22 (58%) …
Electrostatic Energy in Protein-Ligand Complexes.
Bitencourt-Ferreira G, Veit-Acosta M, de Azevedo WF Jr. Bitencourt-Ferreira G, et al. Methods Mol Biol. 2019;2053:67-77. doi: 10.1007/978-1-4939-9752-7_5. Methods Mol Biol. 2019. PMID: 31452099
Considering scoring functions available in docking programs such as AutoDock4, AutoDock Vina, and Molegro Virtual Docker, we could say that they all rely on equations that sum each type of protein-ligand interactions to model the binding affinity. ...
Considering scoring functions available in docking programs such as AutoDock4, AutoDock Vina, and Molegro Virtual Docker, we could sa …
In Silico Study Examining New Phenylpropanoids Targets with Antidepressant Activity.
da Silva Calixto P, de Almeida RN, Stiebbe Salvadori MGS, Dos Santos Maia M, Filho JMB, Scotti MT, Scotti L. da Silva Calixto P, et al. Curr Drug Targets. 2021;22(5):539-554. doi: 10.2174/1389450121666200902171838. Curr Drug Targets. 2021. PMID: 32881667 Review.
OBJECTIVE: To review important new targets for antidepressant activity and to select phenylpropanoids with antidepressant activity, using Molegro Virtual Docker and Ossis Data Warris, and to verify substances with more promising antidepressant activity. ...
OBJECTIVE: To review important new targets for antidepressant activity and to select phenylpropanoids with antidepressant activity, using …
Docking studies of antidepressants against single crystal structure of tryptophan 2, 3-dioxygenase using Molegro Virtual Docker software.
Dawood S, Zarina S, Bano S. Dawood S, et al. Pak J Pharm Sci. 2014 Sep;27(5 Spec no):1529-39. Pak J Pharm Sci. 2014. PMID: 25176248
In-silico docking studies were carried out using Molegro Virtual Docker (MVD) software. Docking results show that all ADs fit well in the active site of TDO moreover Hyperforin and Paroxetine exhibited high docking scores of -152.484k cal/mol and -139.706k cal/mol, respect …
In-silico docking studies were carried out using Molegro Virtual Docker (MVD) software. Docking results show that all ADs fit well in …
Taba: A Tool to Analyze the Binding Affinity.
da Silva AD, Bitencourt-Ferreira G, de Azevedo WF Jr. da Silva AD, et al. J Comput Chem. 2020 Jan 5;41(1):69-73. doi: 10.1002/jcc.26048. Epub 2019 Aug 13. J Comput Chem. 2020. PMID: 31410856
The new model shows superior predictive performance when compared with classical scoring functions implemented in the programs Molegro Virtual Docker, AutoDock4, and AutoDock Vina. We implemented this methodology in a new program named Taba. ...
The new model shows superior predictive performance when compared with classical scoring functions implemented in the programs Molegro …
Structure-Based High-Throughput Virtual Screening and Molecular Dynamics Simulation for the Discovery of Novel SARS-CoV-2 NSP3 Mac1 Domain Inhibitors.
Yazdani B, Sirous H, Brogi S, Calderone V. Yazdani B, et al. Viruses. 2023 Nov 22;15(12):2291. doi: 10.3390/v15122291. Viruses. 2023. PMID: 38140532 Free PMC article.
In this study, we present a virtual screening campaign in which we computationally evaluated the NCI anticancer library against the NSP3 Mac1 domain, using Molegro Virtual Docker. The top hits with the best MolDock and Re-Rank scores were selected. ...
In this study, we present a virtual screening campaign in which we computationally evaluated the NCI anticancer library against the NSP3 Mac …
190 results