A Computer-Aided Drug Design Approach to Predict Marine Drug-Like Leads for SARS-CoV-2 Main Protease Inhibition

Antifouling Napyradiomycins from Marine-Derived Actinomycetes Streptomyces aculeolatus

(2020) Florbela Pereira et al.   Marine Drugs

Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment

(2020) Subramanian Boopathi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Marine natural compounds as potents inhibitors against the main protease of SARS-CoV-2—a molecular dynamic study

(2020) Muhammad Tahir Khan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Putative Inhibitors of SARS-CoV-2 Main Protease from A Library of Marine Natural Products: A Virtual Screening and Molecular Modeling Study

(2020) Davide Gentile et al.   Marine Drugs

Proteomics of SARS-CoV-2-infected host cells reveals therapy targets

(2020) Denisa Bojkova et al.   NATURE

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

(2020) Zhenming Jin et al.   NATURE

Structural and functional properties of SARS-CoV-2 spike protein: potential antivirus drug development for COVID-19

(2020) Yuan Huang et al.   ACTA PHARMACOLOGICA SINICA

Investigating the potential antiviral activity drugs against SARS-CoV-2 by molecular docking simulation

(2020) A.N. El-hoshoudy   JOURNAL OF MOLECULAR LIQUIDS

QSAR modeling of SARS‐CoV Mpro inhibitors identifies Sufugolix, Cenicriviroc, Proglumetacin and other drugs as candidates for repurposing against SARS‐CoV‐2

(2020) Vinicius Alves et al.   Molecular Informatics

Covid-19 — Implications for the Health Care System

(2020) David Blumenthal et al.   NEW ENGLAND JOURNAL OF MEDICINE

Development of a simple, interpretable and easily transferable QSAR model for quick screening antiviral databases in search of novel 3C-like protease (3CLpro) enzyme inhibitors against SARS-CoV diseases

(2020) V. Kumar et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Ten-Year Research Update Review: Antiviral Activities from Marine Organisms

(2020) Gennaro Riccio et al.   Biomolecules

Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease

(2020) Lifeng Fu et al.   Nature Communications

Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors

(2020) Kalyan Ghosh et al.   JOURNAL OF MOLECULAR STRUCTURE

Inhibition of SARS-CoV-2 main protease 3CLpro by means of α-ketoamide and pyridone-containing pharmaceuticals using in silico molecular docking

(2020) Amin O. Elzupir   JOURNAL OF MOLECULAR STRUCTURE

Intra-clade metabolomic profiling of MAR4 Streptomyces from the Macaronesia Atlantic region reveals a source of anti-biofilm metabolites

(2019) Anelize Bauermeister et al.   ENVIRONMENTAL MICROBIOLOGY

Have marine natural product drug discovery efforts been productive and how can we improve their efficiency?

(2019) Florbela Pereira   Expert Opinion on Drug Discovery

Enriching cancer pharmacology with drugs of marine origin

(2019) Paula C. Jimenez et al.   BRITISH JOURNAL OF PHARMACOLOGY

Comparing the performance of meta-classifiers—a case study on selected imbalanced data sets relevant for prediction of liver toxicity

(2018) Sankalp Jain et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Computational Methodologies in the Exploration of Marine Natural Product Leads

(2018) Florbela Pereira et al.   Marine Drugs

A Computer-Driven Approach to Discover Natural Product Leads for Methicillin-Resistant Staphylococcus aureus Infection Therapy

(2018) Tiago Dias et al.   Marine Drugs

Marine Viruses: Key Players in Marine Ecosystems

(2017) Mathias Middelboe et al.   Viruses-Basel

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

The Madeira Archipelago As a Significant Source of Marine-Derived Actinomycete Diversity with Anticancer and Antimicrobial Potential

(2016) Alejandra Prieto-Davó et al.   Frontiers in Microbiology

Re-examination of the relationship between marine virus and microbial cell abundances

(2016) Charles H. Wigington et al.   Nature Microbiology

Distribution of marine viruses in the Central and South Adriatic Sea

(2016) M. ORDULJ et al.   MEDITERRANEAN MARINE SCIENCE

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

(2015) Douglas E. V. Pires et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Chemoinformatics Approach to the Discovery of Lead-Like Molecules from Marine and Microbial Sources En Route to Antitumor and Antibiotic Drugs

(2014) Florbela Pereira et al.   Marine Drugs

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Generation of a Set of Simple, Interpretable ADMET Rules of Thumb

(2008) M. Paul Gleeson   JOURNAL OF MEDICINAL CHEMISTRY