Systematic approach for enrichment of docking outcome using consensus scoring functions
K Naga Madhavilatha, Gatram Rama Mohan Babu · Journal of Physics Conference Series · 2019
Abstract Traditional drug discovery is an expensive and time consuming process. Pharmaceutical industry suffers from a huge attrition due to last stage failure in traditional drug discovery. Bioinformatics principles can be utilized to overcome this pressure and speedup the process of drug discovery. Computer aided drug design is a remedy to avoid this loss. Drug design means designing the ligand that has high affinity towards target protein. This can be achieved by Virtual Screening. Ligand based virtual screening utilizes information from the ligand about the target. It is a ligand centric approach. The availability of three dimensional structures of protein targets and their possible ligands are utilized for identification and optimization of lead molecules (positive hits) in Structure based virtual screening. It is a target centric approach. To find out fit poses of ligand and its affinity at the active site of target Molecular Docking is done. Molecular docking is tool that contains search algorithm and scoring function. Search algorithms predict the binding modes of a target and fit ligand conformations towards the target. Scoring function is involved in prediction of the affinity of a ligand to bind to a protein target. There are various plat forms and scoring functions for predicting ligand – protein interactions. Consensus Scoring is a technique of combing information from multiple scoring functions and gives relatively accurate result when compared to single scoring function. It shows improvement in terms of quality of hit scores, false positive rate and enrichment. Consensus Scoring gives better, accurate and consistent results across the receptor systems when compared to individual or single scoring functions.