A comparison between 2D and 3D descriptors in QSAR modeling based on bio‐active conformations
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DOI: 10.1002/minf.202200186
Abstract: QSAR models are widely and successfully used in many research areas. The success of such models highly depends on molecular descriptors typically classified as 1D, 2D, 3D, or 4D. While 3D information is likely important,… read more here.
Keywords: descriptors qsar; qsar modeling; modeling based; bio active ... See more keywords
Role of Topological, Electronic, Geometrical, Constitutional and Quantum Chemical Based Descriptors in QSAR: mPGES-1 as a Case Study.
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DOI: 10.2174/1568026618666180719164149
Abstract: Quantitative Structure Activity Relationship (QSAR) is one of the widely used ligand based drug design strategies. Although a number of QSAR studies have been reported, debates over the limitations and accuracy of QSAR models are… read more here.
Keywords: molecular descriptors; role; descriptors qsar; case study ... See more keywords