Results 51 to 60 of about 279,921 (297)

V-Dock: Fast Generation of Novel Drug-like Molecules Using Machine-Learning-Based Docking Score and Molecular Optimization [PDF]

, 2021
We propose a computational workflow to design novel drug-like molecules by combining the global optimization of molecular properties and protein-ligand docking with machine learning. However, most existing methods depend heavily on experimental data, and
Jieun Choi, Juyong Lee, Jieun, Choi, Choi, Ji Eun, Juyong, Lee, Lee, Ju Yong   +5 more
core   +1 more source

Molecular docking study of some active principles from Silybum marianum, Chelidonium majus, ginkgo biloba, gelsemium sempervirens, Artemisia annua, and taraxacum officinale

Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry
In this study, it was investigated by molecular docking, the interaction of fourteen natural compounds (artemisinin, bilobalide, bilobetin, chelerythrine, chelidonin, epicatechin, gelsemic acid, ginkgolide A, isosilybin, silicristin, silybin, taraxacin ...
Daniel Cord, Mirela Claudia Rimbu, Cristiana Tanase, Cristina Tablet, Gheorghe Duca   +4 more
doaj   +1 more source

On the Integration of Pharmacophore Model and Molecular Docking Method

Journal of Algorithms & Computational Technology, 2011
Structure-based molecular docking has been recognized as the most effective virtual screening technology. Two aspects decide the accuracy of virtual screening result: one is the simulation degree to the interaction of ligands and acceptors, the other is ...
G. Dong, X.J. Deng, J.H. Xiao
doaj   +1 more source

Benchmarking Sets for Molecular Docking [PDF]

Journal of Medicinal Chemistry, 2006
Ligand enrichment among top-ranking hits is a key metric of molecular docking. To avoid bias, decoys should resemble ligands physically, so that enrichment is not simply a separation of gross features, yet be chemically distinct from them, so that they are unlikely to be binders.
Niu, Huang, Brian K, Shoichet, John J, Irwin   +2 more
openaire   +2 more sources

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

Graphics processing unit accelerated coarse-grained protein-protein docking [PDF]

, 2011
Includes abstract.Includes bibliographical references (leaves [187]-202).In this work, we describe a Graphics processing unit (GPU) implementation of the Kim-Hummer coarse-grained model for protein docking simulations, using a Replica Exchange Monte ...
Tunbridge, Dr Ian, Tunbridge, Ian William   +1 more
core  

In silico Analysis, Molecular Docking, Molecular Dynamic, Cloning, Expression and Purification of Chimeric Protein in Colorectal Cancer Treatment

Drug Design, Development and Therapy, 2020
Hassan Dana, 1, 2,* Ghanbar Mahmoodi Chalbatani, 1,* Elahe Gharagouzloo, 1 Seyed Rouhollah Miri, 1 Fereidoon Memari, 1 Reza Rasoolzadeh, 3 Mohammad Reza Zinatizadeh, 3 Peyman Kheirandish Zarandi, 3 Vahid Marmari 2 1Cancer Research Center, Cancer ...
Dana H, Mahmoodi Chalbatani G, Gharagouzloo E, Miri SR, Memari F, Rasoolzadeh R, Zinatizadeh MR, Kheirandish Zarandi P, Marmari V   +8 more
doaj  

Molecular Docking Study of Caffeic Acid as Acetylcholinesterase Inhibitor

Journal of Food and Pharmaceutical Sciences, 2023
Acetylcholinesterase (AChE) receptor is a receptor that has been widely used as a potential drug target for Alzheimer's disease. Caffeic acid is a phenolic compound that had been experimentally proven to be an inhibitor of AChE.
Stephanus Satria Wira Waskitha, Enade Perdana Istyastono, Florentinus Dika Octa Riswanto   +2 more
doaj   +1 more source

An unexpected alternative viologen electron mediator site in tungsten‐containing formate dehydrogenase

FEBS Letters, EarlyView.
An unexpected alternative interaction site for ethyl viologen was identified in formate dehydrogenase 1 from Methylorubrum extorquens. Combined mutagenesis, kinetic analysis, and docking revealed that aromatic residues near an iron–sulfur cluster enable flavin mononucleotide‐independent electron transfer, offering a framework for engineering improved ...
Eleni G. Poloniataki, Yong Hwan Kim
wiley   +1 more source

Protein Docking mit weichen Volumenmodellen [PDF]

, 2003
Neumann S. Soft volume models for protein-protein docking. Bielefeld (Germany): Bielefeld University; 2003.Der Begriff "Protein Docking" beschreibt die Frage, ob und wie zwei gegebene Proteine interagieren, ausgehend von der 3D Struktur.
Neumann, Steffen
core   +1 more source