| Id |
Subject |
Object |
Predicate |
Lexical cue |
| T69 |
0-122 |
Sentence |
denotes |
Lamarckian Genetic Algorithm (LGA) was adopted to perform docking simulations using the following default parameters, viz. |
| T70 |
123-480 |
Sentence |
denotes |
100 independent runs with step sizes of 0.2 Å for translations and 5 Å for orientations and torsions, an initial population of random individuals with a population size of 150 individuals, a maximum of 2.5 × 106 energy evaluations, maximum number of generations of 27,000; mutation and crossover rates of 0.02 and 0.8 respectively and an elitism value of 1. |
| T71 |
481-646 |
Sentence |
denotes |
All the computations were carried out on Cygwin and was used to generate both grid parameter file (.gpf file) and docking parameter file (.dpf file) for each ligand. |
| T72 |
647-802 |
Sentence |
denotes |
The docked conformations of each ligand were ranked into clusters based on the binding energy and the top ranked conformations were used for further study. |
| T73 |
803-930 |
Sentence |
denotes |
The pose with the lowest ΔG-score was considered the best fitted one and was further analyzed for Ligand-receptor interactions. |
