Molecular Similarity Searching Method Based on Adaptive IR Technique

An age-old question remains as an open research problem in the field of chemoinformatics, which is how much could the proposed approach enhance the effectiveness of lead-discovery programmes? Answering that question is a target of any new virtual screening approach. The current research tries to contribute in this direction by improving the performance of molecular similarity searching process. In this paper, Okapi similarity measure, which is effective and widely used in text retrieval, is adapted to perform the role of molecular similarity measure in 2D fingerprints. The adapted similarity measure calculates the molecular similarity between a reference structure and a database structure. The experimental results showed that the proposed method performs well compared to Tanimoto coefficient.