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Diogo Santos-Martins
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2020 – today
- 2024
- [j12]Niccolò Bruciaferri, Jérôme Eberhardt, Manuel A. Llanos, Johannes R. Loeffler, Matthew Holcomb, Monica L. Fernández-Quintero, Diogo Santos-Martins, Andrew B. Ward, Stefano Forli:
CosolvKit: a Versatile Tool for Cosolvent MD Preparation and Analysis. J. Chem. Inf. Model. 64(21): 8227-8235 (2024) - 2023
- [j11]Althea T. Hansel-Harris
, Diogo Santos-Martins
Ringtail: A Python Tool for Efficient Management and Storage of Virtual Screening Results. J. Chem. Inf. Model. 63(7): 1858-1864 (2023) - [j10]Giulia Bianco, Matthew Holcomb
Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive Species. J. Chem. Inf. Model. 63(17): 5631-5640 (2023) - 2022
- [j9]Leonardo Solis-Vasquez
Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking. Parallel Comput. 109: 102861 (2022) - 2021
- [j8]Jérôme Eberhardt, Diogo Santos-Martins
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings. J. Chem. Inf. Model. 61(8): 3891-3898 (2021) - 2020
- [j7]Atanu Acharya
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. J. Chem. Inf. Model. 60(12): 5832-5852 (2020) - [c3]Scott LeGrand, Aaron Scheinberg, Andreas F. Tillack, Mathialakan Thavappiragasam, Josh Vincent Vermaas
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research. BCB 2020: 43:1-43:10 - [c2]Leonardo Solis-Vasquez
Evaluating the Energy Efficiency of OpenCL-accelerated AutoDock Molecular Docking. PDP 2020: 162-166 - [c1]Leonardo Solis-Vasquez
Parallelizing Irregular Computations for Molecular Docking. IA3@SC 2020: 12-21
2010 – 2019
- 2019
- [j6]Lea El-Khoury, Diogo Santos-Martins
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. 33(12): 1011-1020 (2019) - [j5]Diogo Santos-Martins
D3R Grand Challenge 4: prospective pose prediction of BACE1 ligands with AutoDock-GPU. J. Comput. Aided Mol. Des. 33(12): 1071-1081 (2019) - 2016
- [j4]Diogo Santos-Martins
Interaction with specific HSP90 residues as a scoring function: validation in the D3R Grand Challenge 2015. J. Comput. Aided Mol. Des. 30(9): 731-742 (2016) - [j3]Diogo Santos-Martins
Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas. J. Comput. Aided Mol. Des. 30(11): 1079-1086 (2016) - 2014
- [j2]Alexander L. Perryman, Daniel N. Santiago
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. 28(4): 429-441 (2014) - [j1]Diogo Santos-Martins
AutoDock4Zn: An Improved AutoDock Force Field for Small-Molecule Docking to Zinc Metalloproteins. J. Chem. Inf. Model. 54(8): 2371-2379 (2014)
Coauthor Index
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