Results 381 to 390 of about 4,190,416 (396)

Network pharmacology, molecular docking, and molecular dynamics simulation to elucidate the mechanism of anti-aging action of Tinospora cordifolia

Molecular diversity, 2023
Amisha Bisht, Disha Tewari, S. Kumar, S. Chandra   +3 more
semanticscholar   +1 more source

Molecular docking using grid computing

2007
International ...
Tantar, Alexandru-Adrian, Melab, Nouredine, Talbi, El-Ghazali   +2 more
openaire   +5 more sources

Molecular Docking Studies of Curcumin

2020
Computation, such as high-throughput screening and virtual screening, which are essential tools of modern drug discovery research, has an important role in drug discovery. Molecular docking is an in silico method used to develop the homology model for a novel drug candidate.
openaire   +3 more sources

Web Services for Molecular Docking Simulations

2019
Docking process is one of the most significant activities for the analysis of protein-protein or protein-ligand complexes. These tools have become of unique importance when allocated in web services, collaborating scientifically with several areas of knowledge in an interdisciplinary way.
Nelson José Freitas da Silveira, Thiago C. Elias, Felipe Siconha Souza Pereira, Tiago Henrique   +3 more
openaire   +3 more sources

Parameter Refinement for Molecular Docking

Journal of Chemical Information and Computer Sciences, 1998
Finding the optimal parameter values for any computer program with adjustable parameters can be very time consuming. In this paper, we introduce the use of the Plackett−Burman and the central composite designs with the aid of the partial least squares method to tackle this problem.
Jukka-Pekka Salo, and Ari Yliniemelä, Jyrki Taskinen   +2 more
openaire   +2 more sources

Molecular mechanism of secretory vesicle docking

Biochemical Society Transactions, 2010
Docking, the stable association of secretory vesicles with the plasma membrane, is considered to be the necessary first step before vesicles gain fusion-competence, but it is unclear how vesicles dock. In adrenal medullary chromaffin cells, access of secretory vesicles to docking sites is controlled by dense F-actin (filamentous actin) beneath the ...
openaire   +4 more sources

Network pharmacology prediction and molecular docking-based strategy to explore the potential mechanism of Huanglian Jiedu Decoction against sepsis

Comput. Biol. Medicine, 2022
Xing Li, S. Wei, Shengqi Niu, Xiao Ma, Haotian Li, Manyi Jing, Yanli Zhao   +6 more
semanticscholar   +1 more source

Fast Molecular Docking Methods

1998
Molecular biologists, biochemists, and biophysicists are often faced with the problem of trying to determine how two molecules might interact. This information is necessary for a fundamental understanding of the mechanisms of biology, but can be very difficult to extract.
Jeffrey G. Mandell, Igor F. Tsigelny, Vladimir Kotlovyi, Lynn F. Ten Eyck, Lynn F. Ten Eyck   +4 more
openaire   +2 more sources

A Review on Molecular Docking

Molecular docking is a computational approach used to model the structural complexes that arise from the interactions between two or more molecules. Its main goal is to predict the three-dimensional configuration of the target molecule, making it a vital technique in the realm of drug development.
openaire   +1 more source

Virtual screening by molecular docking [PDF]

, 2011
The growing number of genomic targets of therapeutic interest (HOPKINS and GROOM, 2002) and macromolecules (proteins, nucleic acids) for which a threedimensional structure (3D) is available (BERMAN et al., 2000) makes the techniques of virtual screening increasingly attractive for projects aiming to identify bioactive molecules (WALTERS et al., 1998 ...
openaire   +1 more source