G protein-coupled receptors: structure-and function-based drug discovery
D Yang, Q Zhou, V Labroska, S Qin… - Signal transduction and …, 2021 - nature.com
As one of the most successful therapeutic target families, G protein-coupled receptors
(GPCRs) have experienced a transformation from random ligand screening to knowledge …
(GPCRs) have experienced a transformation from random ligand screening to knowledge …
Molecular dynamics simulations in drug discovery and pharmaceutical development
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …
development process. In this review, we give a broad overview of the current application …
Higher infectivity of the SARS‐CoV‐2 new variants is associated with K417N/T, E484K, and N501Y mutants: an insight from structural data
The evolution of the SARS‐CoV‐2 new variants reported to be 70% more contagious than
the earlier one is now spreading fast worldwide. There is an instant need to discover how …
the earlier one is now spreading fast worldwide. There is an instant need to discover how …
A review on applications of computational methods in drug screening and design
Drug development is one of the most significant processes in the pharmaceutical industry.
Various computational methods have dramatically reduced the time and cost of drug …
Various computational methods have dramatically reduced the time and cost of drug …
End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design
Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
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 …
Molecular dynamics simulation for all
SA Hollingsworth, RO Dror - Neuron, 2018 - cell.com
The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery
has expanded dramatically in recent years. These simulations capture the behavior of …
has expanded dramatically in recent years. These simulations capture the behavior of …
[HTML][HTML] CADD, AI and ML in drug discovery: A comprehensive review
D Vemula, P Jayasurya, V Sushmitha, YN Kumar… - European Journal of …, 2023 - Elsevier
Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest
because of its potential to expedite and lower the cost of the drug development process …
because of its potential to expedite and lower the cost of the drug development process …
Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors – an in silico docking and molecular dynamics simulation …
R Ghosh, A Chakraborty, A Biswas… - Journal of Biomolecular …, 2021 - Taylor & Francis
Abstract Coronavirus disease 2019 (COVID-19) is a viral respiratory disease which caused
global health emergency and announced as pandemic disease by World Health …
global health emergency and announced as pandemic disease by World Health …
MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm
Deep learning is an important branch of artificial intelligence that has been successfully
applied into medicine and two-dimensional ligand design. The three-dimensional (3D) …
applied into medicine and two-dimensional ligand design. The three-dimensional (3D) …