Charting Hydrogen Bond Anisotropy

nork Santos-Martins, Diogo, Forli, Stefano
Argitaratua izan da J Chem Theory Comput (2020)

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

nork Santos-Martins, Diogo, Forli, Stefano, Ramos, Maria João, Olson, Arthur J.
Argitaratua 2014

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

nork Ozorowski, Gabriel, Torres, Jonathan L., Santos-Martins, Diogo, Forli, Stefano, Ward, Andrew B.
Argitaratua izan da Cell Rep (2020)

Accelerating AutoDock4 with GPUs and Gradient-Based Local Search

nork Santos-Martins, Diogo, Solis-Vasquez, Leonardo, Tillack, Andreas F, Sanner, Michel F, Koch, Andreas, Forli, Stefano
Argitaratua izan da J Chem Theory Comput (2021)

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

nork Santos-Martins, Diogo, Eberhardt, Jérôme, Bianco, Giulia, Solis-Vasquez, Leonardo, Ambrosio, Francesca Alessandra, Koch, Andreas, Forli, Stefano
Argitaratua izan da J Comput Aided Mol Des (2019)

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

nork dos Santos Martins, Thiago Gonçalves, de Azevedo Costa, Ana Luiza Fontes, Centelhas, Antonio Carlos, dos Santos Martins, Diogo Gonçalves
Argitaratua izan da 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

nork 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.
Argitaratua izan da J Comput Aided Mol Des (2019)

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

nork 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
Argitaratua izan da Proc Natl Acad Sci U S A (2019)

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

nork 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.
Argitaratua izan da Bioorg Med Chem Lett (2020)

Structural Basis for Strand Transfer Inhibitor Binding to HIV Intasomes

nork 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
Argitaratua izan da Science (2020)

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

nork 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
Argitaratua izan da ArXiv (2020)