Charting Hydrogen Bond Anisotropy

per Santos-Martins, Diogo, Forli, Stefano
Publicat a J Chem Theory Comput (2020)

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

per Santos-Martins, Diogo, Forli, Stefano, Ramos, Maria João, Olson, Arthur J.
Publicat 2014

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

per Ozorowski, Gabriel, Torres, Jonathan L., Santos-Martins, Diogo, Forli, Stefano, Ward, Andrew B.
Publicat a Cell Rep (2020)

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

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

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

per dos Santos Martins, Thiago Gonçalves, de Azevedo Costa, Ana Luiza Fontes, Centelhas, Antonio Carlos, dos Santos Martins, Diogo Gonçalves
Publicat a 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

per 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.
Publicat a J Comput Aided Mol Des (2019)

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

per 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
Publicat a Proc Natl Acad Sci U S A (2019)

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

per 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.
Publicat a Bioorg Med Chem Lett (2020)

Structural Basis for Strand Transfer Inhibitor Binding to HIV Intasomes

per 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
Publicat a Science (2020)

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

per 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
Publicat a ArXiv (2020)