Results 351 to 360 of about 4,323,150 (379)

Molecular docking using surface complementarity

Proteins: Structure, Function, and Genetics, 1996
A method is described to dock a ligand into a binding site in a protein on the basis of the complementarity of the intermolecular atomic contacts. Docking is performed by maximization of a complementarity function that is dependent on atomic contact surface area and the chemical properties of the contacting atoms.
V, Sobolev, R C, Wade, G, Vriend, M, Edelman   +3 more
openaire   +2 more sources

Molecular Docking to Flexible Targets

2014
It is widely accepted that protein receptors exist as an ensemble of conformations in solution. How best to incorporate receptor flexibility into virtual screening protocols used for drug discovery remains a significant challenge. Here, stepwise methodologies are described to generate and select relevant protein conformations for virtual screening in ...
Jesper, Sørensen, Özlem, Demir, Robert V, Swift, Victoria A, Feher, Rommie E, Amaro   +4 more
openaire   +2 more sources

Molecular Docking Simulations with ArgusLab

2019
Molecular docking is the major computational technique employed in the early stages of computer-aided drug discovery. The availability of free software to carry out docking simulations of protein-ligand systems has allowed for an increasing number of studies using this technique. Among the available free docking programs, we discuss the use of ArgusLab
Gabriela, Bitencourt-Ferreira, Walter Filgueira, de Azevedo   +1 more
openaire   +2 more sources

Molecular Docking - An Overview

2023
Abstract Molecular docking has become an increasingly important tool for drug discovery. In this review, we present a brief introduction of the available molecular docking methods, and their development and applications in drug discovery. Molecular docking has been widely employed as a fast and inexpensive technique in the past decades, both in ...
Narender Boggula, Sruthi Katta Mahaboobi, Subhash Megavath, Jayanti Mukherjee, Rama Rao Tadikonda   +4 more
openaire   +1 more source

Molecular Docking ZINC DB

2020
Amarrage moléculaire pour découvrir des molécules naturelles contre la COVID ...
Sweta Singh, Héctor Flórez
openaire   +1 more source

Screening of Potential Inhibitors Targeting the Main Protease Structure of SARS-CoV-2 via Molecular Docking, and Approach with Molecular Dynamics, RMSD, RMSF, H-Bond, SASA and MMGBSA

Molecular Biotechnology, 2023
Aluísio Marques da Fonseca, Bernardino Joaquim Caluaco, Junilson Martinho Canjanja Madureira, Sadrack Queque Cabongo, E. M. Gaieta, Faustino Djata, R. P. Colares, M. Neto, C. F. C. Fernandes, G. S. Marinho, H. S. dos Santos, E. S. Marinho   +11 more
semanticscholar   +1 more source

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

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.
Lynn F. Ten Eyck, Jeffrey Mandell, Vladimir Kotlovyi, Igor Tsigelny   +3 more
openaire   +1 more source

Molecular Docking

2023
Amit Bhandari, Vibin Ramakrishnan
openaire   +1 more source