KiDoQ: using docking based energy scores to develop ligand based model for predicting antibacterials

Background: Identification of novel drug targets and their inhibitors is a major challenge in the field of drug designing and development. Diaminopimelic acid (DAP) pathway is a unique lysine biosynthetic pathway present in bacteria, however absent in mammals. This pathway is vital for bacteria due to its critical role in cell wall biosynthesis. One of the essential enzymes of this pathway is dihydrodipicolinate synthase (DHDPS), considered to be crucial for the bacterial survival. In view of its importance, the development and prediction of potent inhibitors against DHDPS may be valuable to design effective drugs against bacteria, in general. Results: This paper describes a methodology for predicting novel/potent inhibitors against DHDPS. Here, quantitative structure activity relationship (QSAR) models were trained and tested on experimentally verified 23 enzyme's inhibitors having inhibitory value (Ki) in the range of 0.005-22(mM). These inhibitors were docked at the active sit...

• Type: Journal
• Year: 2010
• Where: BMCBI
• Authors: Aarti Garg, Rupinder Tewari, Gajendra P. S. Raghava
• Keywords: BMCBI 2010, Energy-based Descriptors, Lysine Biosynthetic Pathway, Quantitative Structure Activity Relationship