Computer-Aided Peptide Evolution for Virtual Drug Design

摘要: One of the goals computational chemistry is automated de novo design bioactive molecules. Despite significant progress in approaches to ligand and efficient evaluation binding energy, novel procedures for are required. Evolutionary computation provides a new approach this issue. A reliable framework obtaining ligands via evolutionary algorithms has been implemented. It an automatic tool peptide design, based on protein surface patches defined by user. special emphasis given proposed peptides. Hence, we have devised two different heuristics carry out task. Then, tested Prolyl oligopetidase, p53, DNA Gyrase.