Key topics in molecular docking for drug design
Molecular docking has been widely employed as a fast and inexpensive technique in the
past decades, both in academic and industrial settings. Although this discipline has now had …
past decades, both in academic and industrial settings. Although this discipline has now had …
Concepts and core principles of fragment-based drug design
P Kirsch, AM Hartman, AKH Hirsch, M Empting - Molecules, 2019 - mdpi.com
In this review, a general introduction to fragment-based drug design and the underlying
concepts is given. General considerations and methodologies ranging from library …
concepts is given. General considerations and methodologies ranging from library …
FDA-approved drugs with potent in vitro antiviral activity against severe acute respiratory syndrome coronavirus 2
(1) Background: Drug repositioning is an unconventional drug discovery approach to
explore new therapeutic benefits of existing drugs. Currently, it emerges as a rapid avenue …
explore new therapeutic benefits of existing drugs. Currently, it emerges as a rapid avenue …
Expanding medicinal chemistry into 3D space: Metallofragments as 3D scaffolds for fragment-based drug discovery
Fragment-based drug discovery (FBDD) is a powerful strategy for the identification of new
bioactive molecules. FBDD relies on fragment libraries, generally of modest size, but of high …
bioactive molecules. FBDD relies on fragment libraries, generally of modest size, but of high …
AMDock: a versatile graphical tool for assisting molecular docking with Autodock Vina and Autodock4
Abstract AMDock (Assisted Molecular Docking) is a user-friendly graphical tool to assist in
the docking of protein-ligand complexes using Autodock Vina and AutoDock4, including the …
the docking of protein-ligand complexes using Autodock Vina and AutoDock4, including the …
Setting expectations in molecular optimizations: Strengths and limitations of commonly used composite parameters
MD Shultz - Bioorganic & medicinal chemistry letters, 2013 - Elsevier
Over the past 15 years there have been extensive efforts to understand and reduce the high
attrition rates of drug candidates with an increased focus on physicochemical properties …
attrition rates of drug candidates with an increased focus on physicochemical properties …
Structural analysis of chemokine receptor–ligand interactions
M Arimont, SL Sun, R Leurs, M Smit… - Journal of medicinal …, 2017 - ACS Publications
This review focuses on the construction and application of structural chemokine receptor
models for the elucidation of molecular determinants of chemokine receptor modulation and …
models for the elucidation of molecular determinants of chemokine receptor modulation and …
Volatilome-based GWAS identifies OsWRKY19 and OsNAC021 as key regulators of rice aroma
Y Li, Y Miao, H Yuan, F Huang, M Sun, L He, X Liu… - Molecular Plant, 2024 - cell.com
Aromatic rice is globally favored for its distinctive scent, which not only increases its
nutritional value but also enhances its economic importance. However, apart from 2-acetyl-1 …
nutritional value but also enhances its economic importance. However, apart from 2-acetyl-1 …
Discovery of andrographolide hit analog as a potent cyclooxygenase-2 inhibitor through consensus MD-simulation, electrostatic potential energy simulation and …
Abstract Cyclooxygenase-2 (COX-2) is the key enzyme responsible for the conversion of
arachidonic acid to prostaglandins that display pro-inflammatory properties and thus, it is a …
arachidonic acid to prostaglandins that display pro-inflammatory properties and thus, it is a …
Target-based drug discovery, ADMET profiling and bioactivity studies of antibiotics as potential inhibitors of SARS-CoV-2 main protease (Mpro)
A recent outbreak of a new strain of Coronavirus (SARS-CoV-2) has become a global health
burden, which has resulted in deaths. No proven drug has been found to effectively cure this …
burden, which has resulted in deaths. No proven drug has been found to effectively cure this …