[HTML][HTML] A review on machine learning approaches and trends in drug discovery
P Carracedo-Reboredo, J Liñares-Blanco… - Computational and …, 2021 - Elsevier
Drug discovery aims at finding new compounds with specific chemical properties for the
treatment of diseases. In the last years, the approach used in this search presents an …
treatment of diseases. In the last years, the approach used in this search presents an …
Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitors
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) brutally perils physical and
mental health worldwide. Unavailability of effective anti-viral drug rendering global threat of …
mental health worldwide. Unavailability of effective anti-viral drug rendering global threat of …
Advanced methods for natural products discovery: bioactivity screening, dereplication, metabolomics profiling, genomic sequencing, databases and informatic tools …
Natural Products (NP) are essential for the discovery of novel drugs and products for
numerous biotechnological applications. The NP discovery process is expensive and time …
numerous biotechnological applications. The NP discovery process is expensive and time …
Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
Therapeutics for COVID-19: from computation to practices—where we are, where we are heading to
Abstract After the 1918 Spanish Flu pandemic caused by the H1N1 virus, the recent
coronavirus disease 2019 (COVID-19) brought us to the time of serious global health …
coronavirus disease 2019 (COVID-19) brought us to the time of serious global health …
First structure–activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery
Main protease (Mpro) of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2)
intervenes in the replication and transcription processes of the virus. Hence, it is a lucrative …
intervenes in the replication and transcription processes of the virus. Hence, it is a lucrative …
Virtual screening of anti-HIV1 compounds against SARS-CoV-2: machine learning modeling, chemoinformatics and molecular dynamics simulation based analysis
COVID-19 caused by the SARS-CoV-2 is a current global challenge and urgent discovery of
potential drugs to combat this pandemic is a need of the hour. 3-chymotrypsin-like cysteine …
potential drugs to combat this pandemic is a need of the hour. 3-chymotrypsin-like cysteine …
Multiple QSAR and molecular modelling for identification of potent human adenovirus inhibitors
SN Mali, A Pandey - Journal of the Indian Chemical Society, 2021 - Elsevier
This study has investigated docking-based 2D-and 3D-quantitative structure-activity
relationships (QSARs) for a range of 53 hydroxybenzamide analogues as anti-Human …
relationships (QSARs) for a range of 53 hydroxybenzamide analogues as anti-Human …
Quantitative structure–activity relationship machine learning models and their applications for identifying viral 3CLpro-and RdRp-targeting compounds as potential …
J Ivanov, D Polshakov, J Kato-Weinstein, Q Zhou… - ACS …, 2020 - ACS Publications
In response to the ongoing COVID-19 pandemic, there is a worldwide effort being made to
identify potential anti-SARS-CoV-2 therapeutics. Here, we contribute to these efforts by …
identify potential anti-SARS-CoV-2 therapeutics. Here, we contribute to these efforts by …
Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach
The exponential increase in cases and mortality of coronavirus disease (COVID-19) has
called for a need to develop drugs to treat this infection. Using in silico and molecular …
called for a need to develop drugs to treat this infection. Using in silico and molecular …