Molecular docking and structure-based drug design strategies
… Broadly used in modern drug design, molecular docking … Today, as a variety of docking
algorithms are available, an … The purpose of this review is to examine current molecular docking …
algorithms are available, an … The purpose of this review is to examine current molecular docking …
Computational design of novel flavonoid analogues as potential AChE inhibitors: analysis using group-based QSAR, molecular docking and molecular dynamics …
C Vats, JK Dhanjal, S Goyal, N Bharadvaja… - Structural Chemistry, 2015 - Springer
… These compounds were selected for docking and molecular dynamics simulation studies …
, molecular docking studies were performed using Glide. Extra precision docking was …
, molecular docking studies were performed using Glide. Extra precision docking was …
Quantitative structure–activity relationship model, molecular docking simulation and computational design of some novel compounds against DNA gyrase receptor
… However, QSAR alongside with molecular docking simulation study have not been fully …
, carry out a molecular docking simulation and to design new potent hypothetical compounds …
, carry out a molecular docking simulation and to design new potent hypothetical compounds …
… HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular …
S Durdagi, T Mavromoustakos, N Chronakis… - Bioorganic & medicinal …, 2008 - Elsevier
… The following three steps in our computational design strategy have been studied: (i) Several
monoadducts and bisadducts of [60]fullerene have been designed with some modifications …
monoadducts and bisadducts of [60]fullerene have been designed with some modifications …
[PDF][PDF] Rutin as a potent inhibitor of dihydrofolate reductase: A computational design and docking
S Soni, JK Malik, SK Sarankar, H Soni - EAS J. Pharm. Pharmacol, 2019 - researchgate.net
… In this paper an attempt has been made to find new DHF inhibitor by molecular docking. The
rutin strictly follows Lippinski’s rule of five, thus having very good drug score as well as drug …
rutin strictly follows Lippinski’s rule of five, thus having very good drug score as well as drug …
Toward the computational design of artificial metalloenzymes: From protein–ligand docking to multiscale approaches
V Munoz Robles, E Ortega-Carrasco… - ACS …, 2015 - ACS Publications
… strategies efficient to computationally drive the design of artificial metalloenzymes. From …
steps of the design. This Perspective ultimately aims at providing computational chemists with …
steps of the design. This Perspective ultimately aims at providing computational chemists with …
Use of molecular docking computational tools in drug discovery
F Stanzione, I Giangreco, JC Cole - Progress in medicinal chemistry, 2021 - Elsevier
… , molecular docking is still far from perfect. In this chapter we will provide an introduction to
molecular docking and to the different docking … , that can greatly improve the docking results. …
molecular docking and to the different docking … , that can greatly improve the docking results. …
Molecular docking of enzyme inhibitors: A computational tool for structure‐based drug design
… Molecular docking is a frequently used method in structure-based rational drug design. It
is used for evaluating the complex formation of small ligands with large biomolecules, …
is used for evaluating the complex formation of small ligands with large biomolecules, …
[PDF][PDF] An overview of molecular docking
S Agarwal, R Mehrotra - JSM chem, 2016 - researchgate.net
… Molecular docking is a kind of computational modeling of the … Docking simulations predict
optimized docked conformer … Various computational aspects of molecular docking with …
optimized docked conformer … Various computational aspects of molecular docking with …
Key topics in molecular docking for drug design
PHM Torres, ACR Sodero, P Jofily… - … journal of molecular …, 2019 - mdpi.com
… In the following sections, we will review and discuss a selection of the main topics in the
literature for molecular docking in drug design, all of which intend to address the above …
literature for molecular docking in drug design, all of which intend to address the above …
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