Fast identification of possible drug treatment of coronavirus disease-19 (COVID-19) through computational drug repurposing study
J Wang - Journal of chemical information and modeling, 2020 - ACS Publications
The recent outbreak of novel coronavirus disease-19 (COVID-19) calls for and welcomes
possible treatment strategies using drugs on the market. It is very efficient to apply computer …
possible treatment strategies using drugs on the market. It is very efficient to apply computer …
An open-source drug discovery platform enables ultra-large virtual screens
On average, an approved drug currently costs US $2–3 billion and takes more than 10 years
to develop. In part, this is due to expensive and time-consuming wet-laboratory experiments …
to develop. In part, this is due to expensive and time-consuming wet-laboratory experiments …
[HTML][HTML] Understanding the diversity of the metal-organic framework ecosystem
Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal
nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over …
nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over …
Deep learning methods for molecular representation and property prediction
Highlights•The deep learning method could effectively represent the molecular structure and
predict molecular property through diversified models.•One, two, and three-dimensional …
predict molecular property through diversified models.•One, two, and three-dimensional …
Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19
N Muralidharan, R Sakthivel… - Journal of …, 2021 - Taylor & Francis
A novel coronavirus, formally named as severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2) has caused coronavirus disease 2019 (COVID-19) worldwide, and it is the …
(SARS-CoV-2) has caused coronavirus disease 2019 (COVID-19) worldwide, and it is the …
CB-Dock: A web server for cavity detection-guided protein–ligand blind docking
Y Liu, M Grimm, W Dai, M Hou, ZX Xiao… - Acta Pharmacologica …, 2020 - nature.com
As the number of elucidated protein structures is rapidly increasing, the growing data call for
methods to efficiently exploit the structural information for biological and pharmaceutical …
methods to efficiently exploit the structural information for biological and pharmaceutical …
[HTML][HTML] Integrative toxicogenomics: Advancing precision medicine and toxicology through artificial intelligence and OMICs technology
More information about a person's genetic makeup, drug response, multi-omics response,
and genomic response is now available leading to a gradual shift towards personalized …
and genomic response is now available leading to a gradual shift towards personalized …
Exploration of chemical compound, conformer, and reaction space with meta-dynamics simulations based on tight-binding quantum chemical calculations
S Grimme - Journal of chemical theory and computation, 2019 - ACS Publications
The semiempirical tight-binding based quantum chemistry method GFN2-xTB is used in the
framework of meta-dynamics (MTD) to globally explore chemical compound, conformer, and …
framework of meta-dynamics (MTD) to globally explore chemical compound, conformer, and …
[HTML][HTML] Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
The metabolome includes not just known but also unknown metabolites; however,
metabolite annotation remains the bottleneck in untargeted metabolomics. Ion mobility …
metabolite annotation remains the bottleneck in untargeted metabolomics. Ion mobility …
Macromolecular modeling and design in Rosetta: recent methods and frameworks
The Rosetta software for macromolecular modeling, docking and design is extensively used
in laboratories worldwide. During two decades of development by a community of …
in laboratories worldwide. During two decades of development by a community of …