Virtual screening by molecular docking has become a widely used approach to lead discovery in the pharmaceutical industry when a high resolution structure of the biological target of interest is available. The performance of three widely-used docking programs (Glide, GOLD, and DOCK) for virtual database screening is studied when they are applied to the same protein target and ligand set. Kme Diego Software Deutsch. Comparisons of the docking programs and scoring functions using a large and diverse data set of pharmaceutically interesting targets and active compounds are carried out. We focus on the problem of docking and scoring flexible compounds which are sterically capable of docking into a rigid conformation of the receptor. The Glide XP methodology is shown to consistently yield enrichments superior to the two alternative methods, while GOLD outperforms DOCK on average. The study also shows that docking into multiple receptor structures can decrease the docking error in screening a diverse set of active compounds.

Introduction Virtual screening has become a widely used approach to lead discovery in the pharmaceutical industry. When a high resolution structure of the biological target of interest is available, the most common methodology for performing virtual screening involves the use of a flexible docking algorithm, in which conformational sampling methods are used to position the ligand in the receptor, and some sort of scoring function is applied to obtain a predicted free energy of binding. Canon Imagerunner 1330 Windows 7 Driver. A number of powerful software programs, e.g. GOLD –, FlexX, DOCK,, Glide,, Surflex,, LigandFit, have been developed over the past several decades to carry out docking calculations, and good success in both binding mode and binding affinity prediction has often been achieved in selected test cases. A more challenging goal has been to improve the robustness of the methods with regard to both structural and energetic prediction; all of the above programs on occasion manifest both false negatives (active compounds which are not appropriately docked or scored by the methodology) and false positives (weakly binding compounds whose binding affinity is seriously overpredicted). A number of comparative evaluation of docking programs, conducted over the past several years, confirm this general picture –.

Get expert answers to your questions in Glide for docking, Docking Software and Modeling and Docking and more on ResearchGate, the professional network for. Best docking tools? Glide, Molegro and Autodock perform very well too. I suggest u to go for molegro Virtual Docking software.