The effect of various atomic partial charge schemes to elucidate consensus activity-correlating molecular regions: a test case of diverse QSAR models.
Kumar, Sivakumar Prasanth
The effect of various atomic partial charge schemes to elucidate consensus activity-correlating molecular regions: a test case of diverse QSAR models. [electronic resource] - Journal of biomolecular structure & dynamics 2016 - 540-59 p. digital
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
1538-0254
10.1080/07391102.2015.1044474 doi
Cyclooxygenase 2--chemistry
Cyclooxygenase 2 Inhibitors--chemistry
Drug Design
Models, Molecular
Molecular Conformation
Molecular Docking Simulation
Molecular Dynamics Simulation
Protein Binding
Quantitative Structure-Activity Relationship
Software
The effect of various atomic partial charge schemes to elucidate consensus activity-correlating molecular regions: a test case of diverse QSAR models. [electronic resource] - Journal of biomolecular structure & dynamics 2016 - 540-59 p. digital
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
1538-0254
10.1080/07391102.2015.1044474 doi
Cyclooxygenase 2--chemistry
Cyclooxygenase 2 Inhibitors--chemistry
Drug Design
Models, Molecular
Molecular Conformation
Molecular Docking Simulation
Molecular Dynamics Simulation
Protein Binding
Quantitative Structure-Activity Relationship
Software