Combined strategies in structure-based virtual screening
… scaffolds, structure-based virtual screening (SBVS) has … a series of combined strategies
or workflows developed by … the combined SBVS strategies in drug discovery campaigns. …
or workflows developed by … the combined SBVS strategies in drug discovery campaigns. …
Combined virtual screening strategies
A Talevi, L Gavernet… - Current Computer-Aided …, 2009 - ingentaconnect.com
… Faced with the impossibility to exhaustively screen the increasingly vast chemical universe
… modern strategies such as Virtual Screening (VS) and High-Throughput Screening (HTS) to …
… modern strategies such as Virtual Screening (VS) and High-Throughput Screening (HTS) to …
Computational approaches for protein function prediction: a combined strategy from multiple sequence alignment to molecular docking-based virtual screening
… and structure-based virtual screening of chemical libraries. … a possible combined/concerted
multistep strategy for protein … , and structure-based virtual screening of chemical libraries, …
multistep strategy for protein … , and structure-based virtual screening of chemical libraries, …
[HTML][HTML] Merging ligand-based and structure-based methods in drug discovery: An overview of combined virtual screening approaches
… by combining LB and SB techniques. In particular, we review the main strategies that have
been proposed combining … The strengths and weaknesses of the combined approaches are …
been proposed combining … The strengths and weaknesses of the combined approaches are …
[HTML][HTML] Rescoring and linearly combining: a highly effective consensus strategy for virtual screening campaigns
… strategy based on linear combinations of different docking scores to be used in the evaluation
of virtual screening … the linear equations by exhaustively combining the available docking …
of virtual screening … the linear equations by exhaustively combining the available docking …
Development and evaluation of an integrated virtual screening strategy by combining molecular docking and pharmacophore searching based on multiple protein …
… In this study, we developed and evaluated a novel parallel virtual screening strategy by
integrating … Finally, the well-validated integrated virtual screening protocol was applied to identify …
integrating … Finally, the well-validated integrated virtual screening protocol was applied to identify …
Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro)
… In this study, we combined drugs repurposing and virtual drug screening strategies to target
3CLpro, which has an essential role in viral maturation and replication. A total of 31 FDA …
3CLpro, which has an essential role in viral maturation and replication. A total of 31 FDA …
A reverse combination of structure-based and ligand-based strategies for virtual screening
A Cortés-Cabrera, F Gago, A Morreale - Journal of computer-aided …, 2012 - Springer
A new approach is presented that combines structure- and ligand-based virtual screening in
a reverse way. Opposite to the majority of the methods, a docking protocol is first employed …
a reverse way. Opposite to the majority of the methods, a docking protocol is first employed …
Virtual screening strategies in drug discovery: a critical review
A Lavecchia, C Di Giovanni - Current medicinal chemistry, 2013 - ingentaconnect.com
Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points
for medicinal chemistry. The number of methods and softwares which use the ligand and …
for medicinal chemistry. The number of methods and softwares which use the ligand and …
A combination strategy of structure-based virtual screening, MM-GBSA, cross docking, molecular dynamics and metadynamics simulations used to investigate natural …
… virtual screening: ligand-based virtual screening (LBVS) and structure-based virtual screening
(… Now, in the present work, we have attempted structure-based virtual screening to identify …
(… Now, in the present work, we have attempted structure-based virtual screening to identify …
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