at the cost of accuracy. Here, we have discussed the challenges in de
novo drug discovery that leaves abundant space for innovation and
discovery in the future.6 Notes
- Growing of fragments using GROW module is a time-
consuming step, it employs genetic algorithm to evolve mole-
cules. Increasing the number of generation will increase the
computational time required; but at the same time, will gener-
ate molecules with high potency. Usually 10–20 generations of
genetic algorithm are enough for this step.
2.LINKmodule also utilizes genetic algorithm for linking mole-
cules and time consumed is proportional to the number of
generations assigned for genetic algorithm. UnlikeGROW,
large number of generations ranging from 25,000 to 30,000
will be required which makes it more time-consuming step. - Ligand molecules generated by modulesGROWandLINKare
in LIG format.PROCESSscript provided in LigBuilder can be
used to analyze and filter generated ligands or can be used to
convert them to Mol2 format to analyze them using other
software like QikProp.
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Fragment-Based Ligand Designing 141