Synergies of virtual screening approaches.
Virtual screening is a knowledge driven approach. Therefore, synergies between different virtual screening methods using information about the drug target as well as about known ligands in combination promise the best results. Finding novel active scaffolds is often a more important success criterion than hit rates of virtual screens. Novelty should also be considered in balance with often weaker activities of virtual screening hits. Virtual screening is most effective if performed in iterations following up on weak primary hits of interest through testing of structural analogs and additional synthesis of compounds.
Muegge
Ingo
I
Boehringer Ingelheim Pharmaceuticals Inc., 900 Ridgebury Road, Ridgefield, CT 06877-0368, USA. ingo.mugge@boehringer-ingelheim.com
D001426:Bacterial Proteins / Q000037:antagonists & inhibitors; D002626:Chemistry, Pharmaceutical / Q000379:methods*; D019295:Computational Biology; D003198:Computer Simulation; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D004791:Enzyme Inhibitors / Q000138:chemical synthesis; D006801:Humans; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011485:Protein Binding; D017346:Protein Serine-Threonine Kinases / Q000037:antagonists & inhibitors; D012984:Software; D013678:Technology, Pharmaceutical / Q000379:methods*
D001426:Bacterial Proteins; D004791:Enzyme Inhibitors; D008024:Ligands; D004364:Pharmaceutical Preparations; C079893:ypkA protein, Yersinia; D017346:Protein Serine-Threonine Kinases