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Protein Science : a Publication of the Protein Society|February 25, 2025
Docking guidance with experimental ligand structural density improves docking pose prediction and virtual screening performanceAlthea T Hansel-Harris, Andreas F Tillack, Diogo Santos-Martins, et al.Journal of Computational Chemistry|March 19, 2024
Synergy of machine learning and density functional theory calculations for predicting experimental Lewis base affinity and Lewis polybase binding atomsHieu Huynh, Khanh Le, Linh Vu, et al.Journal of Chemical Information and Modeling|August 28, 2023
Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive SpeciesGiulia Bianco, Matthew Holcomb, Diogo Santos-Martins, et al.Parallel Computing|December 13, 2021
Benchmarking the Performance of Irregular Computations in AutoDock-GPU Molecular DockingLeonardo Solis-Vasquez, Andreas F Tillack, Diogo Santos-Martins, et al.Journal of Chemical Information and Modeling|April 24, 2007
Analysis of HIV wild-type and mutant structures via in silico docking against diverse ligand librariesMax W Chang, William Lindstrom, Arthur J Olson, et al.Proteins|October 28, 2003
The tissue factor/factor VIIa/factor Xa complex: a model built by docking and site-directed mutagenesisBrian V Norledge, Ramona J Petrovan, Wolfram Ruf, et al.Journal of Computational Chemistry|February 3, 2007
A semiempirical free energy force field with charge-based desolvationRuth Huey, Garrett M Morris, Arthur J Olson, et al.Chemistry & Biodiversity|September 24, 2009
Rediocides A and G as potential antitoxins against cobra venomMaleeruk Utsintong, Atchara Kaewnoi, Wichet Leelamanit, et al.Journal of Chemical Information and Modeling|March 28, 2023
Ringtail: A Python Tool for Efficient Management and Storage of Virtual Screening ResultsAlthea T Hansel-Harris, Diogo Santos-Martins, Niccolò Bruciaferri, et al.Journal of Chemical Theory and Computation|January 6, 2021
Accelerating AutoDock4 with GPUs and Gradient-Based Local SearchDiogo Santos-Martins, Leonardo Solis-Vasquez, Andreas F Tillack, et al.Pageof 18