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Trott O, Olson AJ (2010) Software news and update autodock vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem 31(2):455–461. doi:10.1002/jcc.21334 CAS Google Scholar Amaro RE, Baron R, McCammon JA (...
45,46 Auto Dock Tools utilities65 were used to prepare the input files for Auto Dock 4. The Lamarckian genetic algorithm was used for a 20-run search for each compound using 1.75 million energy evaluation. For ICM, a thoroughness of 2 was used for the search algorithm. The ChemPLP ...