A Practical Perspective: The Effect of Ligand Conformers on the Negative Image-Based Screening

A Practical Perspective: The Effect of Ligand Conformers on the Negative Image-Based Screening

Negative image-based (NIB) screening is a rigid molecular docking methodology that can also be employed in docking rescoring. During the NIB screening, a negative image is generated based on the target protein’s ligand-binding cavity by inverting its shape and electrostatics. The resulting...

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Bibliographic Details
Main Authors: Mira Ahinko, Sami T. Kurkinen, Sanna P. Niinivehmas, Olli T. Pentikäinen, Pekka A. Postila
Format: Article
Language:English
Published: MDPI AG 2019-06-01
Series:International Journal of Molecular Sciences
Subjects:
negative image-based (NIB) screening
negative image-based rescoring (R-NiB)
molecular docking
rigid docking
docking rescoring
virtual screening
structure-based drug discovery
cyclooxygenase-2 (COX-2)
Online Access:https://www.mdpi.com/1422-0067/20/11/2779

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https://www.mdpi.com/1422-0067/20/11/2779

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