Molecular dynamics simulations and the generation of ad hoc chemical libraries are playing an increasingly important and recognized role in structure-based virtual screening. These approaches are important for treating target flexibility and improving the drug discovery pipeline. In this article I will comment on these two topics and put them into perspective
Rational drug design has been revolutionized by computational methods such as molecular dynamics (MD...
Full list of author information is available at the end of the articleBackground Virtual screening (...
Abstract: Structure-based drug discovery (SBDD) is becoming an essential tool in assisting fast and ...
Molecular dynamics simulations and the generation of ad hoc chemical libraries are playing an increa...
Virtual screening represents an effective computational strategy to rise-up the chances of finding n...
The aim of virtual high-throughput screening is the identification of biologically relevant molecule...
Drug discovery is a highly complex and costly process, which demands integrated efforts in several r...
Pharmacophore modeling, QSAR analysis, CoMFA, CoMSIA, docking and molecular dynamics simulations, ar...
Virtual screening, especially the structure-based virtual screening, has emerged as a reliable, cost...
Abstract: Virtual screening, especially the structure-based virtual screening, has emerged as a reli...
Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points for ...
The importance of taking into account protein flexibility in drug design and virtual ligand screenin...
Simulating protein flexibility is a major issue in the docking-based drug-design process for which a...
Molecular dynamics (MD) simulation is a well-established method for understanding protein dynamics. ...
Drug discovery has witnessed an increase in the application of in silico methods to complement exist...
Rational drug design has been revolutionized by computational methods such as molecular dynamics (MD...
Full list of author information is available at the end of the articleBackground Virtual screening (...
Abstract: Structure-based drug discovery (SBDD) is becoming an essential tool in assisting fast and ...
Molecular dynamics simulations and the generation of ad hoc chemical libraries are playing an increa...
Virtual screening represents an effective computational strategy to rise-up the chances of finding n...
The aim of virtual high-throughput screening is the identification of biologically relevant molecule...
Drug discovery is a highly complex and costly process, which demands integrated efforts in several r...
Pharmacophore modeling, QSAR analysis, CoMFA, CoMSIA, docking and molecular dynamics simulations, ar...
Virtual screening, especially the structure-based virtual screening, has emerged as a reliable, cost...
Abstract: Virtual screening, especially the structure-based virtual screening, has emerged as a reli...
Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points for ...
The importance of taking into account protein flexibility in drug design and virtual ligand screenin...
Simulating protein flexibility is a major issue in the docking-based drug-design process for which a...
Molecular dynamics (MD) simulation is a well-established method for understanding protein dynamics. ...
Drug discovery has witnessed an increase in the application of in silico methods to complement exist...
Rational drug design has been revolutionized by computational methods such as molecular dynamics (MD...
Full list of author information is available at the end of the articleBackground Virtual screening (...
Abstract: Structure-based drug discovery (SBDD) is becoming an essential tool in assisting fast and ...
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