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Other IDs

Scopus Author ID: 56020468100
ResearcherID: L-5050-2014

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Portugal

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Education and qualifications (1)

Universidade do Porto: Porto, PT

2006-09 to 2011-07
Education
Source: Self-asserted source
Diogo Santos Martins

Works (26)

CosolvKit: a Versatile Tool for Cosolvent MD Preparation and Analysis

Journal of Chemical Information and Modeling
2024-11-11 | Journal article
DOI: 10.1021/acs.jcim.4c01398
Contributors: Niccolo’ Bruciaferri; Jerome Eberhardt; Manuel A. Llanos; Johannes R. Loeffler; Matthew Holcomb; Monica L. Fernandez-Quintero; Diogo Santos-Martins; Andrew B. Ward; Stefano Forli
Source: check_circle
Crossref

IP6 and PF74 affect HIV-1 Capsid Stability through Modulation of Hexamer-Hexamer Tilt Angle Preference

2024-03-12 | Preprint
DOI: 10.1101/2024.03.11.584513
Contributors: Chris M Garza; Matthew Holcomb; Diogo Santos-Martins; Bruce E. Torbett; Stefano Forli
Source: check_circle
Crossref

Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive Species

Journal of Chemical Information and Modeling
2023-09-11 | Journal article
DOI: 10.1021/acs.jcim.3c00832
Contributors: Giulia Bianco; Matthew Holcomb; Diogo Santos-Martins; Andreas Tillack; Althea Hansel-Harris; Stefano Forli
Source: check_circle
Crossref

Ringtail: A Python Tool for Efficient Management and Storage of Virtual Screening Results

Journal of Chemical Information and Modeling
2023-04-10 | Journal article
DOI: 10.1021/acs.jcim.3c00166
Contributors: Althea T. Hansel-Harris; Diogo Santos-Martins; Niccolò Bruciaferri; Andreas F. Tillack; Matthew Holcomb; Stefano Forli
Source: check_circle
Crossref

Performance evaluation of flexible macrocycle docking in AutoDock

QRB Discovery
2022 | Journal article
DOI: 10.1017/qrd.2022.18
Contributors: Matthew Holcomb; Diogo Santos-Martins; Andreas F. Tillack; Stefano Forli
Source: check_circle
Crossref

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

Journal of Chemical Information and Modeling
2021-08-23 | Journal article
DOI: 10.1021/acs.jcim.1c00203
Contributors: Jerome Eberhardt; Diogo Santos-Martins; Andreas F. Tillack; Stefano Forli
Source: check_circle
Crossref

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

2021-06-14 | Other
DOI: 10.26434/chemrxiv.14774223.v1
Contributors: Jerome Eberhardt; Diogo Santos-Martins; Andreas Tillack; Stefano Forli
Source: check_circle
Crossref

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

2021-06-14 | Other
DOI: 10.26434/chemrxiv.14774223
Contributors: Jerome Eberhardt; Diogo Santos-Martins; Andreas Tillack; Stefano Forli
Source: check_circle
Crossref

A strain-specific inhibitor of receptor-bound HIV-1 targets a pocket near the fusion peptide and offers a template for drug design

2020-06-12 | Preprint
DOI: 10.1101/2020.06.11.146654
Contributors: Gabriel Ozorowski; Jonathan L. Torres; Diogo Santos-Martins; Stefano Forli; Andrew B. Ward
Source: check_circle
Crossref

Structural basis for strand-transfer inhibitor binding to HIV intasomes

Science
2020-02-14 | Journal article
DOI: 10.1126/science.aay8015
Contributors: Dario Oliveira Passos; Min Li; Ilona K. Jóźwik; Xue Zhi Zhao; Diogo Santos-Martins; Renbin Yang; Steven J. Smith; Youngmin Jeon; Stefano Forli; Stephen H. Hughes et al.
Source: check_circle
Crossref

Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4

Journal of Computer-Aided Molecular Design
2019-12-06 | Journal article
DOI: 10.1007/s10822-019-00240-w
Contributors: Léa El Khoury; Diogo Santos-Martins; Sukanya Sasmal; Jérôme Eberhardt; Giulia Bianco; Francesca Alessandra Ambrosio; Leonardo Solis-Vasquez; Andreas Koch; Stefano Forli; David L. Mobley
Source: check_circle
Crossref

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

Journal of Computer-Aided Molecular Design
2019-12-06 | Journal article
DOI: 10.1007/s10822-019-00241-9
Contributors: Diogo Santos-Martins; Jerome Eberhardt; Giulia Bianco; Leonardo Solis-Vasquez; Francesca Alessandra Ambrosio; Andreas Koch; Stefano Forli
Source: check_circle
Crossref

Accelerating AutoDock4 with GPUs and Gradient-Based Local Search

2019-08-23 | Preprint
DOI: 10.26434/chemrxiv.9702389.v1
Contributors: Diogo Santos-Martins; Leonardo Solis-Vasquez; Andreas Koch; Stefano Forli
Source: check_circle
Crossref

Accelerating AutoDock4 with GPUs and Gradient-Based Local Search

2019-08-23 | Other
DOI: 10.26434/chemrxiv.9702389
Contributors: Diogo Santos-Martins; Leonardo Solis-Vasquez; Andreas Koch; Stefano Forli
Source: check_circle
Crossref

Charting Hydrogen Bond Anisotropy

2019-07-15 | Preprint
DOI: 10.26434/chemrxiv.8865944.v1
Contributors: Diogo Santos-Martins; Stefano Forli
Source: check_circle
Crossref

Charting Hydrogen Bond Anisotropy

2019-07-15 | Other
DOI: 10.26434/chemrxiv.8865944
Contributors: Diogo Santos-Martins; Stefano Forli
Source: check_circle
Crossref

Comparison of Ligand Affinity Ranking Using AutoDock-GPU and MM-GBSA Scores in the D3R Grand Challenge 4

2019-06-24 | Other
DOI: 10.26434/chemrxiv.8309690.v1
Contributors: Léa El Khoury; Diogo Santos-Martins; Sukanya Sasmal; Jérome Eberhardt; Giulia Bianco; Francesca Alessandra Ambrosio; Leonardo Solis-Vasquez; Andreas Koch; Stefano Forli; David Mobley
Source: check_circle
Crossref

Comparison of Ligand Affinity Ranking Using AutoDock-GPU and MM-GBSA Scores in the D3R Grand Challenge 4

2019-06-24 | Other
DOI: 10.26434/chemrxiv.8309690
Contributors: Léa El Khoury; Diogo Santos-Martins; Sukanya Sasmal; Jérome Eberhardt; Giulia Bianco; Francesca Alessandra Ambrosio; Leonardo Solis-Vasquez; Andreas Koch; Stefano Forli; David Mobley
Source: check_circle
Crossref

Cholesterol Biosynthesis: A Mechanistic Overview

Biochemistry
2016 | Journal article
DOI: 10.1021/acs.biochem.6b00342
EID:

2-s2.0-84990047814
Contributors: Cerqueira, N.M.F.S.A.; Oliveira, E.F.; Gesto, D.S.; Santos-Martins, D.; Moreira, C.; Moorthy, H.N.; Ramos, M.J.; Fernandes, P.A.
Source: Self-asserted source
Diogo Santos Martins via Scopus - Elsevier

HMG-CoA Reductase inhibitors: an updated review of patents of novel compounds and formulations (2011-2015)

Expert Opinion on Therapeutic Patents
2016 | Journal article
DOI: 10.1080/13543776.2016.1216977
EID:

2-s2.0-84992043959
Contributors: Oliveira, E.F.; Santos-Martins, D.; Ribeiro, A.M.; Brás, N.F.; Cerqueira, N.S.; Sousa, S.F.; Ramos, M.J.; Fernandes, P.A.
Source: Self-asserted source
Diogo Santos Martins via Scopus - Elsevier

Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas

Journal of Computer-Aided Molecular Design
2016-11 | Journal article
DOI: 10.1007/s10822-016-9951-y
Contributors: Diogo Santos-Martins; Pedro Alexandrino Fernandes; Maria João Ramos
Source: check_circle
Crossref

Interaction with specific HSP90 residues as a scoring function: validation in the D3R Grand Challenge 2015

Journal of Computer-Aided Molecular Design
2016-09 | Journal article
DOI: 10.1007/s10822-016-9943-y
Contributors: Diogo Santos-Martins
Source: check_circle
Crossref

Enzymatic Flexibility and Reaction Rate: A QM/MM Study of HIV-1 Protease

ACS Catalysis
2015 | Journal article
DOI: 10.1021/acscatal.5b00759
EID:

2-s2.0-84941007754
Contributors: Ribeiro, A.J.M.; Santos-Martins, D.; Russo, N.; Ramos, M.J.; Fernandes, P.A.
Source: Self-asserted source
Diogo Santos Martins via Scopus - Elsevier

Receptor-based virtual screening protocol for drug discovery.

2015-06 | Journal article
DOI: 10.1016/j.abb.2015.05.011
PMID: 26045247
Contributors: Cerqueira NM; Gesto D; Oliveira EF; Santos-Martins D; Brás NF; Sousa SF; Fernandes PA; Ramos MJ
Source: Self-asserted source
Diogo Santos Martins via Europe PubMed Central
grade
Preferred source (of 2)‎

AutoDock4Zn: An improved AutoDock force field for small-molecule docking to zinc metalloproteins

2014 | Journal article
DOI: 10.1021/ci500209e
EID:

2-s2.0-84906569752
Contributors: Santos-Martins, D.; Forli, S.; Ramos, M.J.; Olson, A.J.
Source: Self-asserted source
Diogo Santos Martins via Scopus - Elsevier

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

2014 | Journal article
DOI: 10.1007/s10822-014-9709-3
EID:

2-s2.0-84902833181
Contributors: Perryman, A.L.; Santiago, D.N.; Forli, S.; Santos-Martins, D.; Olson, A.J.
Source: Self-asserted source
Diogo Santos Martins via Scopus - Elsevier

Peer review (6 reviews for 5 publications/grants)

Review activity for Chemical research in toxicology. (1)
Review activity for Communications chemistry. (1)
Review activity for Journal of chemical information and modeling. (2)
Review activity for Journal of chemical theory and computation : (1)
Review activity for Nature communications (1)
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