Journal of chemical information and modelingMolecular Docking SimulationSoftwareProteinsLigandsCheminformatics
Meeko: Molecule Parametrization and Software Interoperability for Docking and Beyond.
Diogo Santos-Martins, Yiran He, Jerome Eberhardt, Parnika Sharma, Niccolò Bruciaferri, Matthew Holcomb, Manuel A Llanos, Althea Hansel-Harris, Allison Pearl Barkdull, Andreas Frank Tillack, Giulia Bianco, May-Linn Paulsen, Joani Mato, Ishan Taneja, Stefano Forli
Published: 202510.1021/acs.jcim.5c02271
Abstract
Molecule parametrization is an essential requirement to guarantee the accuracy of docking calculations. Parametrization includes a proper perception of chemical properties such as bonds, formal charges and protonation states. This includes large biol…
Preview only. Read the full abstract at the source