Charting Hydrogen Bond Anisotropy

ανά Santos-Martins, Diogo, Forli, Stefano
Τόπος έκδοσης J Chem Theory Comput (2020)

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

ανά Santos-Martins, Diogo, Forli, Stefano, Ramos, Maria João, Olson, Arthur J.
Έκδοση 2014

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

ανά Ozorowski, Gabriel, Torres, Jonathan L., Santos-Martins, Diogo, Forli, Stefano, Ward, Andrew B.
Τόπος έκδοσης Cell Rep (2020)

Accelerating AutoDock4 with GPUs and Gradient-Based Local Search

ανά Santos-Martins, Diogo, Solis-Vasquez, Leonardo, Tillack, Andreas F, Sanner, Michel F, Koch, Andreas, Forli, Stefano
Τόπος έκδοσης J Chem Theory Comput (2021)

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

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

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

ανά dos Santos Martins, Thiago Gonçalves, de Azevedo Costa, Ana Luiza Fontes, Centelhas, Antonio Carlos, dos Santos Martins, Diogo Gonçalves
Τόπος έκδοσης 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

ανά 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.
Τόπος έκδοσης J Comput Aided Mol Des (2019)

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

ανά 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
Τόπος έκδοσης Proc Natl Acad Sci U S A (2019)

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

ανά 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.
Τόπος έκδοσης Bioorg Med Chem Lett (2020)

Structural Basis for Strand Transfer Inhibitor Binding to HIV Intasomes

ανά 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
Τόπος έκδοσης Science (2020)

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

ανά 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
Τόπος έκδοσης ArXiv (2020)