Pharmmaker: Pharmacophore modeling and hit identification based on druggability simulations.
Protein Sci. 2020.
PMID: 31576621
Free PMC article.
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Pharmmaker: Pharmacophore modeling and hit identification based on druggability simulations.
Protein Sci. 2020 Jan;29(1):76-86. doi: 10.1002/pro.3732. Epub 2019 Dec 4.
Protein Sci. 2020.
PMID: 31576621
Free PMC article.
An important consecutive step is to analyze the trajectories to construct pharmacophore models (PMs) to use for virtual screening of libraries of small molecules. While considerable success has been observed in this type of computer-aided drug discovery, a systematic tool …
An important consecutive step is to analyze the trajectories to construct pharmacophore models (PMs) to use for virtual screening of …
Druggability of cavity pockets within SARS-CoV-2 spike glycoprotein and pharmacophore-based drug discovery.
Future Virol. 2021 May:10.2217/fvl-2020-0394. doi: 10.2217/fvl-2020-0394.
Future Virol. 2021.
PMID: 34099962
Free PMC article.
Methods: Druggable cavities were searched though CavityPlus. A pharmacophore was built and used for hit identification. ...Hit identification resulted in the identification of 410 hits. Discussion: This study provides a druggabl …
Methods: Druggable cavities were searched though CavityPlus. A pharmacophore was built and used for hit identificati …
Network-Based Target Prioritization and Drug Candidate Identification for Multiple Sclerosis: From Analyzing "Omics Data" to Druggability Simulations.
ACS Chem Neurosci. 2021 Mar 3;12(5):917-929. doi: 10.1021/acschemneuro.1c00011. Epub 2021 Feb 10.
ACS Chem Neurosci. 2021.
PMID: 33565875
Finally, druggability simulations and mutation enrichment analysis of the TNFAIP3 dimer presented two druggable sites. Follow-up pharmacophore model-based virtual screening of the two sites yielded 30 hit compounds with low energy scores. ...
Finally, druggability simulations and mutation enrichment analysis of the TNFAIP3 dimer presented two druggable sites. Follow- …
Computational Evaluation of the Inhibition Efficacies of HIV Antivirals on SARS-CoV-2 (COVID-19) Protease and Identification of 3D Pharmacophore and Hit Compounds.
Adv Pharmacol Pharm Sci. 2020 Sep 21;2020:8818008. doi: 10.1155/2020/8818008. eCollection 2020.
Adv Pharmacol Pharm Sci. 2020.
PMID: 33015628
Free PMC article.
The present study mainly aims to evaluate the potencies of eight anti-HIV drugs to inhibit coronavirus protease using in silico methods. Derivation of pharmacophore, identification of hit molecules, and checking their virtual inhibition efficacies on the COVI …
The present study mainly aims to evaluate the potencies of eight anti-HIV drugs to inhibit coronavirus protease using in silico methods. Der …
Combined pharmacophore modeling, 3D-QSAR and docking studies to identify novel HDAC inhibitors using drug repurposing.
J Biomol Struct Dyn. 2020 Feb;38(2):533-547. doi: 10.1080/07391102.2019.1590241. Epub 2019 Apr 2.
J Biomol Struct Dyn. 2020.
PMID: 30938574
Histone deacetylases (HDACs), a critical family of epigenetic enzymes, has emerged as a promising target for antitumor drugs. Here, we describe our protocol of virtual screening in identification of novel potential HDAC inhibitors through pharmacophore modeling …
Histone deacetylases (HDACs), a critical family of epigenetic enzymes, has emerged as a promising target for antitumor drugs. Here, we descr …
Comparative Proteomics and Genome-Wide Druggability Analyses Prioritized Promising Therapeutic Targets against Drug-Resistant Leishmania tropica.
Microorganisms. 2023 Jan 16;11(1):228. doi: 10.3390/microorganisms11010228.
Microorganisms. 2023.
PMID: 36677520
Free PMC article.
The druggability analyses prioritized nine parasite-specific druggable proteins essential for the parasite's basic cellular survival, growth, and virulence. ...Among these, UDPase and PCNA were prioritized as the top-ranked druggable proteins. The pharmaco …
The druggability analyses prioritized nine parasite-specific druggable proteins essential for the parasite's basic cellular su …
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