Charting Hydrogen Bond Anisotropy

by Santos-Martins, Diogo, Forli, Stefano
Published in J Chem Theory Comput (2020)

AutoDock4(Zn): An Improved AutoDock Force Field for Small-Molecule Docking to Zinc Metalloproteins

by Santos-Martins, Diogo, Forli, Stefano, Ramos, Maria João, Olson, Arthur J.
Published 2014

A Strain-Specific Inhibitor of Receptor-Bound HIV-1 Targets a Pocket near the Fusion Peptide

by Ozorowski, Gabriel, Torres, Jonathan L., Santos-Martins, Diogo, Forli, Stefano, Ward, Andrew B.
Published in Cell Rep (2020)

Accelerating AutoDock4 with GPUs and Gradient-Based Local Search

by Santos-Martins, Diogo, Solis-Vasquez, Leonardo, Tillack, Andreas F, Sanner, Michel F, Koch, Andreas, Forli, Stefano
Published in J Chem Theory Comput (2021)

D3R Grand Challenge 4: prospective pose prediction of BACE1 ligands with AutoDock-GPU

by Santos-Martins, Diogo, Eberhardt, Jérôme, Bianco, Giulia, Solis-Vasquez, Leonardo, Ambrosio, Francesca Alessandra, Koch, Andreas, Forli, Stefano
Published in J Comput Aided Mol Des (2019)

Use of biodegradable collagen-glycosaminoglycan copolymer matrix implant to reduce postoperative fibrosis in strabismus surgery

by dos Santos Martins, Thiago Gonçalves, de Azevedo Costa, Ana Luiza Fontes, Centelhas, Antonio Carlos, dos Santos Martins, Diogo Gonçalves
Published in Taiwan J Ophthalmol (2017)

Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4

by El Khoury, Léa, Santos-Martins, Diogo, Sasmal, Sukanya, Eberhardt, Jérôme, Bianco, Giulia, Ambrosio, Francesca Alessandra, Solis-Vasquez, Leonardo, Koch, Andreas, Forli, Stefano, Mobley, David L.
Published in J Comput Aided Mol Des (2019)

SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase

by Zheng, Qinheng, Woehl, Jordan L., Kitamura, Seiya, Santos-Martins, Diogo, Smedley, Christopher J., Li, Gencheng, Forli, Stefano, Moses, John E., Wolan, Dennis W., Sharpless, K. Barry
Published in Proc Natl Acad Sci U S A (2019)

Structural basis for the stabilization of amyloidogenic immunoglobulin light chains by hydantoins

by Yan, Nicholas, Santos-Martins, Diogo, Rennella, Enrico, Sanchez, Brittany B., Chen, Jason S., Kay, Lewis E., Wilson, Ian A., Morgan, Gareth J., Forli, Stefano, Kelly, Jeffery W.
Published in Bioorg Med Chem Lett (2020)

Structural Basis for Strand Transfer Inhibitor Binding to HIV Intasomes

by Passos, Dario Oliveira, Li, Min, Jóźwik, Ilona K., Zhao, Xue Zhi, Santos-Martins, Diogo, Yang, Renbin, Smith, Steven J., Jeon, Youngmin, Forli, Stefano, Hughes, Stephen H., Burke, Terrence R., Craigie, Robert, Lyumkis, Dmitry
Published in Science (2020)

GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research

by LeGrand, Scott, Scheinberg, Aaron, Tillack, Andreas F., Thavappiragasam, Mathialakan, Vermaas, Josh V., Agarwal, Rupesh, Larkin, Jeff, Poole, Duncan, Santos-Martins, Diogo, Solis-Vasquez, Leonardo, Koch, Andreas, Forli, Stefano, Hernandez, Oscar, Smith, Jeremy C., Sedova, Ada
Published in ArXiv (2020)