Diogo Santos-Martins
Orcid: 0000-0003-4622-3747
According to our database1,
Diogo Santos-Martins
authored at least 15 papers
between 2014 and 2024.
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Collaborative distances:
Timeline
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Book In proceedings Article PhD thesis Dataset OtherLinks
Online presence:
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on orcid.org
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Bibliography
2024
J. Chem. Inf. Model., 2024
2023
Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive Species.
J. Chem. Inf. Model., September, 2023
Ringtail: A Python Tool for Efficient Management and Storage of Virtual Screening Results.
J. Chem. Inf. Model., April, 2023
2022
Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking.
Parallel Comput., 2022
2021
J. Chem. Inf. Model., 2021
2020
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
J. Chem. Inf. Model., 2020
Proceedings of the 10th IEEE/ACM Workshop on Irregular Applications: Architectures and Algorithms, 2020
Proceedings of the 28th Euromicro International Conference on Parallel, 2020
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research.
Proceedings of the BCB '20: 11th ACM International Conference on Bioinformatics, 2020
2019
D3R Grand Challenge 4: prospective pose prediction of BACE1 ligands with AutoDock-GPU.
J. Comput. Aided Mol. Des., 2019
Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4.
J. Comput. Aided Mol. Des., 2019
2016
Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas.
J. Comput. Aided Mol. Des., 2016
Interaction with specific HSP90 residues as a scoring function: validation in the D3R Grand Challenge 2015.
J. Comput. Aided Mol. Des., 2016
2014
AutoDock4<sub>Zn</sub>: An Improved AutoDock Force Field for Small-Molecule Docking to Zinc Metalloproteins.
J. Chem. Inf. Model., 2014
Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein-ligand binding challenge.
J. Comput. Aided Mol. Des., 2014