3.5.2.2 Molecular docking Information gathered from molecular docking of chemicals into receptors has been used routinely, particularly as a drug discovery tool enabling the early identification of potentially active candidate molecules. These techniques facilitate the development of mechanism-based models, ...
Molecular Docking for Drug Design: An overview Molecular Docking is the computational modeling of the structure of complexes formed by two or more interacting molecules. The goal of molecular docking is the prediction of the three dimensional structures of interest. Docking itself on... A Arya - ...
Gaba M, Gaba P, Singh S, Gupta GD. An overview on molecular docking. Int J Drug Dev Res. 2010; 2 :219–231.Gaba Punam et al., An Overview of Molecular Docking - Monica - 2010 () Citation Context ...ng. A database is an organized collection of information arranged and presented ...
Protein-docking is a molecular modeling problem which aims to predict, with computer science algorithms and techniques, the mutual orientation and position of two molecules forming a complex. From: Encyclopedia of Bioinformatics and Computational Biology, 2019 ...
The importance of the main protease (Mpro) enzyme of SARS-CoV-2 in the digestion of viral polyproteins introduces Mproas an attractive drug target for antiviral drug design. This study aims to carry out the molecular docking, molecular dynamics studies, and prediction of ADMET properties of ...
Molecular docking is the most widely used structure-based CADD approach to assist in streamlining and accelerating the overall drug discovery process. The goal of molecular docking is to predict the preferred conformation, affinity and interaction of a ligand within the binding site of a ...
B-cell lymphocyte-2 (Bcl-2) is an antiapoptotic protein, which is an important member of Bcl-2 family. The current study involves molecular docking of six antineoplastic phytocompounds from Aloe vera (L.) Burm.f. against the protein Bcl-2. Docetaxel, a known inhibitor of Bcl-2 was used...
However, each of these test compounds' inhibition potential has not been known really well and still needs to be explored. In this research, the molecular docking simulation and the physicochemical and pharmacochemical descriptor analysis (using SwissADME server) were used to explore the potential ...
Applications of Molecular Docking and Molecular Dynamics on the Inhibition of Quorum Sensing Systems SantiagoMedina, ...Andrés Fernando GonzálezBarrios, inAdvances in Mathematical Chemistry and Applications, 2015 Evaluation of the Stability through Molecular Dynamics ...
3D Structural Determination of Macromolecules Using X-ray Crystallography Methods MutharasappanNachiappan, ...JeyaramanJeyakanthan, inMolecular Docking for Computer-Aided Drug Design, 2021 3.2Nucleation Nucleationevent occurs in all natural as well as artificialcrystallizationprocesses involving the formation...