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Santos-Martins, Diogo
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1

Reactive Docking: A Computational Method for High-Throughpu..:

Bianco, Giulia ; Holcomb, Matthew ; Santos-Martins, Diogo...
Journal of Chemical Information and Modeling.  63 (2023)  17 - p. 5631-5640 , 2023
Link: https://doi.org/10.1021/..
 
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2

Ringtail: A Python Tool for Efficient Management and Storag..:

Hansel-Harris, Althea T. ; Santos-Martins, Diogo ; Bruciaferri, Niccolò...
Journal of Chemical Information and Modeling.  63 (2023)  7 - p. 1858-1864 , 2023
Link: https://doi.org/10.1021/..
 
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3

Benchmarking the performance of irregular computations in A..:

Solis-Vasquez, Leonardo ; Tillack, Andreas F. ; Santos-Martins, Diogo...
Parallel Computing.  109 (2022)  - p. 102861 , 2022
Link: https://doi.org/10.1016/..
 
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4

Performance evaluation of flexible macrocycle docking in Au..:

Holcomb, Matthew ; Santos-Martins, Diogo ; Tillack, Andreas F..
QRB Discovery.  3 (2022)  - p. , 2022
Link: https://doi.org/10.1017/..
 
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5

Discovery of Potent Coumarin-Based Kinetic Stabilizers of A..:

Yan, Nicholas L. ; Santos-Martins, Diogo ; Nair, Reji...
Journal of Medicinal Chemistry.  64 (2021)  9 - p. 6273-6299 , 2021
Link: https://doi.org/10.1021/..
 
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6

Accelerating AutoDock4 with GPUs and Gradient-Based Local S..:

Santos-Martins, Diogo ; Solis-Vasquez, Leonardo ; Tillack, Andreas F...
Journal of Chemical Theory and Computation.  17 (2021)  2 - p. 1060-1073 , 2021
Link: https://doi.org/10.1021/..
 
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7

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Fi..:

Eberhardt, Jerome ; Santos-Martins, Diogo ; Tillack, Andreas F..
Journal of Chemical Information and Modeling.  61 (2021)  8 - p. 3891-3898 , 2021
Link: https://doi.org/10.1021/..
 
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8

Structural basis for strand-transfer inhibitor binding to H..:

Passos, Dario Oliveira ; Li, Min ; Jóźwik, Ilona K....
Science.  367 (2020)  6479 - p. 810-814 , 2020
Link: https://doi.org/10.1126/..
 
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9

Charting Hydrogen Bond Anisotropy:

Santos-Martins, Diogo ; Forli, Stefano
Journal of Chemical Theory and Computation.  16 (2020)  4 - p. 2846-2856 , 2020
Link: https://doi.org/10.1021/..
 
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10

Structural basis for the stabilization of amyloidogenic imm..:

Yan, Nicholas L. ; Santos-Martins, Diogo ; Rennella, Enrico...
Bioorganic & Medicinal Chemistry Letters.  30 (2020)  16 - p. 127356 , 2020
Link: https://doi.org/10.1016/..
 
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11

A Strain-Specific Inhibitor of Receptor-Bound HIV-1 Targets..:

Ozorowski, Gabriel ; Torres, Jonathan L. ; Santos-Martins, Diogo..
Cell Reports.  33 (2020)  8 - p. 108428 , 2020
Link: https://doi.org/10.1016/..
 
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12

Initial Analysis of the Arylomycin D Antibiotics:

Tan, Yun Xuan ; Peters, David S. ; Walsh, Shawn I....
Journal of Natural Products.  83 (2020)  7 - p. 2112-2121 , 2020
Link: https://doi.org/10.1021/..
 
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13

D3R Grand Challenge 4: prospective pose prediction of BACE1..:

Santos-Martins, Diogo ; Eberhardt, Jerome ; Bianco, Giulia...
Journal of Computer-Aided Molecular Design.  33 (2019)  12 - p. 1071-1081 , 2019
Link: https://doi.org/10.1007/..
 
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14

Comparison of affinity ranking using AutoDock-GPU and MM-GB..:

El Khoury, Léa ; Santos-Martins, Diogo ; Sasmal, Sukanya...
Journal of Computer-Aided Molecular Design.  33 (2019)  12 - p. 1011-1020 , 2019
Link: https://doi.org/10.1007/..
 
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15

SuFEx-enabled, agnostic discovery of covalent inhibitors of..:

Zheng, Qinheng ; Woehl, Jordan L. ; Kitamura, Seiya...
Proceedings of the National Academy of Sciences of the United States of America.  116 (2019)  38 - p. 18808-18814 , 2019
Link: https://www.jstor.org/st..
 
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