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Current Medicinal Chemistry, 2020
Background: Design of small molecules which are able to bind to the protein responsible for a disease is the key step of the entire process of the new medicine discovery. Atomistic computer modeling can significantly improve effectiveness of such design.
Vladimir B. Sulimov +2 more
openaire +3 more sources
Background: Design of small molecules which are able to bind to the protein responsible for a disease is the key step of the entire process of the new medicine discovery. Atomistic computer modeling can significantly improve effectiveness of such design.
Vladimir B. Sulimov +2 more
openaire +3 more sources
Journal of Medicinal Chemistry, 2004
Glide's ability to identify active compounds in a database screen is characterized by applying Glide to a diverse set of nine protein receptors. In many cases, two, or even three, protein sites are employed to probe the sensitivity of the results to the ...
T. Halgren +6 more
semanticscholar +1 more source
Glide's ability to identify active compounds in a database screen is characterized by applying Glide to a diverse set of nine protein receptors. In many cases, two, or even three, protein sites are employed to probe the sensitivity of the results to the ...
T. Halgren +6 more
semanticscholar +1 more source
Journal of Computer-Aided Molecular Design, 2011 The Darwinian model of evolution is an optimization strategy that can be adapted to docking. It differs from the common use of genetic algorithms, primarily in its acceptance of diverse solutions over finding "global" optima. A related problem is selecting compounds using multiple criteria.
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2019
Protein-ligand docking simulation is central in drug design and development. Therefore, the development of web servers intended to docking simulations is of pivotal importance. SwissDock is a web server dedicated to carrying out protein-ligand docking simulation intuitively and elegantly.
Gabriela Bitencourt-Ferreira +1 more
openaire +3 more sources
Protein-ligand docking simulation is central in drug design and development. Therefore, the development of web servers intended to docking simulations is of pivotal importance. SwissDock is a web server dedicated to carrying out protein-ligand docking simulation intuitively and elegantly.
Gabriela Bitencourt-Ferreira +1 more
openaire +3 more sources
The American Journal of Nursing, 1954
Miss Johnson wearing the American Red Cross uniform of World War I. courses in home nursing and first aid, Florence mounted her bicycle and became Montclair's first visiting nurse. This she did as a volunteer, working under the auspices of the organization known as The New England Women.
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Miss Johnson wearing the American Red Cross uniform of World War I. courses in home nursing and first aid, Florence mounted her bicycle and became Montclair's first visiting nurse. This she did as a volunteer, working under the auspices of the organization known as The New England Women.
openaire +3 more sources
Molecular Docking: Principles, Advances, and its Applications in Drug Discovery
Letters in Drug Design & Discovery, 2022Molecular docking is a structure-based computational method that generates the binding pose and affinity between ligands and targets. There are many powerful docking programs. However, there is no single program that is suitable for every system. Hence,
M. T. Muhammed, Esin Aki-Yalcin
semanticscholar +1 more source
2019
AutoDock is one of the most popular receptor-ligand docking simulation programs. It was first released in the early 1990s and is in continuous development and adapted to specific protein targets. AutoDock has been applied to a wide range of biological systems.
Val Oliveira Pintro +2 more
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AutoDock is one of the most popular receptor-ligand docking simulation programs. It was first released in the early 1990s and is in continuous development and adapted to specific protein targets. AutoDock has been applied to a wide range of biological systems.
Val Oliveira Pintro +2 more
openaire +3 more sources
The Art and Science of Molecular Docking.
Annual Review of BiochemistryMolecular docking has become an essential part of a structural biologist's and medicinal chemist's toolkits. Given a chemical compound and the three-dimensional structure of a molecular target-for example, a protein-docking methods fit the compound into ...
Joseph M. Paggi +2 more
semanticscholar +1 more source
2019
GEMDOCK is a protein-ligand docking software that makes use of an elegant biologically inspired computational methodology based on the differential evolution algorithm. As any docking program, GEMDOCK has two major features to predict the binding of a small-molecule ligand to the binding site of a protein target: the search algorithm and the scoring ...
Gabriela Bitencourt-Ferreira +1 more
openaire +3 more sources
GEMDOCK is a protein-ligand docking software that makes use of an elegant biologically inspired computational methodology based on the differential evolution algorithm. As any docking program, GEMDOCK has two major features to predict the binding of a small-molecule ligand to the binding site of a protein target: the search algorithm and the scoring ...
Gabriela Bitencourt-Ferreira +1 more
openaire +3 more sources
Lean-Docking: Exploiting Ligands’ Predicted Docking Scores to Accelerate Molecular Docking
Journal of Chemical Information and Modeling, 2021In structure-based virtual screening (SBVS), a binding site on a protein structure is used to search for ligands with favorable nonbonded interactions. Because it is computationally difficult, docking is time-consuming and any docking user will eventually encounter a chemical library that is too big to dock.
Francois Berenger +3 more
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