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An alignment rule for the compounds was defined using Distill in SYBYL 7.3.
The conventional ligand-based 3D-QSAR studies were performed based on the low energy conformations employing database alignment rule.
Predictive 3D-QSAR models were established using SYBYL multifit molecular alignment rule over a training set and a test set.
The conventional ligand-based 3D-QSAR studies were performed based on the lower energy conformations employing database alignment rule.
The ligand-based (LB) studies were performed based on the lower energy conformations employing atom fit alignment rule.
An optimum alignment rule was devised based on the conformations obtained from the molecular mechanics studies, using a common substructure alignment method.
Similar(51)
Nucleotide sequences were analysed and interpreted using Sequencher (Version 5.1, Gene Codes Corporation) and aligned relative to the rCRS [5] following phylogenetic alignment rules defined in [6].
These procedures typically consist of two stages; alignment rules and combination rules.
Based on different alignment rules, several computational models were established with their statistical results compared.
Based on docking and database alignment rules, two computational models were established to compare their statistical results.
Superimposition of antagonist structures was performed using two alignment rules: atomic/centroid rms fit and rigid body field fit techniques.
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