Genetic Algorithm-based Feature Selection Approach for Enhancing the Effectiveness of Similarity Searching in Ligand-based Virtual Screening

摘要

Background: In the last years, similarity searching has gained wide popularity as a method for performing Ligand-Based Virtual Screening (LBVS). This screening technique functions by making a comparison of the target compound's features with that of each compound in the database of compounds. It is well known that none of the individual similarity measures could provide the best performances each time pertaining to an active compound structure, representing all types of activity classes. In the literature, we find several techniques and strategies that have been proposed to improve the overall effectiveness of ligand-based virtual screening approaches.