Identification of novel compounds against three targets of SARS CoV-2 coronavirus by combined virtual screening and supervised machine learning

Structure analysis of the receptor binding of 2019-nCoV

(2020) Yun Chen et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Practical recommendations for critical care and anesthesiology teams caring for novel coronavirus (2019-nCoV) patients

(2020) Randy S. Wax et al.   Canadian Journal of Anesthesia-Journal canadien d anesthesie

Critical care management of adults with community-acquired severe respiratory viral infection

(2020) Yaseen M. Arabi et al.   INTENSIVE CARE MEDICINE

Clinical Characteristics of 138 Hospitalized Patients With 2019 Novel Coronavirus–Infected Pneumonia in Wuhan, China

(2020) Dawei Wang et al.   JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION

Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction

(2020) Matthew C. Robinson et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A new coronavirus associated with human respiratory disease in China

(2020) Fan Wu et al.   NATURE

Prophylactic and therapeutic remdesivir (GS-5734) treatment in the rhesus macaque model of MERS-CoV infection

(2020) Emmie de Wit et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Full-genome evolutionary analysis of the novel corona virus (2019-nCoV) rejects the hypothesis of emergence as a result of a recent recombination event

(2020) D. Paraskevis et al.   INFECTION GENETICS AND EVOLUTION

Clinical characteristics and therapeutic procedure for four cases with 2019 novel coronavirus pneumonia receiving combined Chinese and Western medicine treatment

(2020) Zhenwei Wang et al.   BioScience Trends

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

(2020) Christian Devereux et al.   Journal of Chemical Theory and Computation

The Australasian COVID-19 Trial (ASCOT) to assess clinical outcomes in hospitalised patients with SARS-CoV-2 infection (COVID-19) treated with lopinavir/ritonavir and/or hydroxychloroquine compared to standard of care: A structured summary of a study protocol for a randomised controlled trial

(2020) Justin T. Denholm et al.   Trials

Effect of Remdesivir vs Standard Care on Clinical Status at 11 Days in Patients With Moderate COVID-19

(2020) Christoph D. Spinner et al.   JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION

The potential role of procyanidin as a therapeutic agent against SARS-CoV-2: a text mining, molecular docking and molecular dynamics simulation approach

(2020) Nikhil Maroli et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Repurposing simeprevir, calpain inhibitor IV and a cathepsin F inhibitor against SARS-CoV-2 and insights into their interactions with Mpro

(2020) Abhithaj J et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Advances in MERS-CoV Vaccines and Therapeutics Based on the Receptor-Binding Domain

(2019) Yusen Zhou et al.   Viruses-Basel

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

(2019) Xin Yang et al.   CHEMICAL REVIEWS

Coronavirus genomic RNA packaging

(2019) Paul S. Masters   VIROLOGY

Viral Metagenomics Revealed Sendai Virus and Coronavirus Infection of Malayan Pangolins (Manis javanica)

(2019) Ping Liu et al.   Viruses-Basel

A Machine Learning-Based Prediction Platform for P-Glycoprotein Modulators and Its Validation by Molecular Docking

(2019) Onat Kadioglu et al.   Cells

Beyond malaria: The inhibition of viruses by artemisinin-type compounds

(2018) Thomas Efferth   BIOTECHNOLOGY ADVANCES

Medicinal Plants Used in the Treatment of Human Immunodeficiency Virus

(2018) Bahare Salehi et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Less is more: Sampling chemical space with active learning

(2018) Justin S. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

Anti-HIV activity of southern African plants: Current developments, phytochemistry and future research

(2018) Gerhard Prinsloo et al.   JOURNAL OF ETHNOPHARMACOLOGY

The activity of Artemisia spp. and their constituents against Trypanosomasis

(2018) Janine Naß et al.   PHYTOMEDICINE

Cancer Drug Response Profile scan (CDRscan): A Deep Learning Model That Predicts Drug Effectiveness from Cancer Genomic Signature

(2018) Yoosup Chang et al.   Scientific Reports

PlayMolecule ProteinPrepare: A Web Application for Protein Preparation for Molecular Dynamics Simulations

(2017) Gerard Martínez-Rosell et al.   Journal of Chemical Information and Modeling

Quantitative structure-activity relationship and molecular docking revealed a potency of anti-hepatitis C virus drugs against human corona viruses

(2017) Abdo A. Elfiky et al.   JOURNAL OF MEDICAL VIROLOGY

From ancient herb to modern drug: Artemisia annua and artemisinin for cancer therapy

(2017) Thomas Efferth   SEMINARS IN CANCER BIOLOGY

Cryo-EM structures of MERS-CoV and SARS-CoV spike glycoproteins reveal the dynamic receptor binding domains

(2017) Yuan Yuan et al.   Nature Communications

Interactions of human P-glycoprotein transport substrates and inhibitors at the drug binding domain: Functional and molecular docking analyses

(2016) Onat Kadioglu et al.   BIOCHEMICAL PHARMACOLOGY

Recent insights into the development of therapeutics against coronavirus diseases by targeting N protein

(2016) Chung-ke Chang et al.   DRUG DISCOVERY TODAY

MERS-CoV spike protein: a key target for antivirals

(2016) Lanying Du et al.   EXPERT OPINION ON THERAPEUTIC TARGETS

Peptide aptamer identified by molecular docking targeting translationally controlled tumor protein in leukemia cells

(2016) Onat Kadioglu et al.   INVESTIGATIONAL NEW DRUGS

HTMD: High-Throughput Molecular Dynamics for Molecular Discovery

(2016) S. Doerr et al.   Journal of Chemical Theory and Computation

Natural Products as Sources of New Drugs from 1981 to 2014

(2016) David J. Newman et al.   JOURNAL OF NATURAL PRODUCTS

Antischistosomal activity of artemisinin derivatives in vivo and in patients

(2016) Mohamed E.M. Saeed et al.   PHARMACOLOGICAL RESEARCH

Quantitative structure–activity relationship: promising advances in drug discovery platforms

(2015) Tao Wang et al.   Expert Opinion on Drug Discovery

Potential Broad Spectrum Inhibitors of the Coronavirus 3CLpro: A Virtual Screening and Structure-Based Drug Design Study

(2015) Michael Berry et al.   Viruses-Basel

The Coronavirus Nucleocapsid Is a Multifunctional Protein

(2014) Ruth McBride et al.   Viruses-Basel

Identification of novel drug scaffolds for inhibition of SARS-CoV 3-Chymotrypsin-like protease using virtual and high-throughput screenings

(2013) Hyun Lee et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Polyphenols: A Diverse Class of Multi-Target Anti-HIV-1 Agents

(2013) Kerstin Andrae-Marobela et al.   CURRENT DRUG METABOLISM

Flavonoid-mediated inhibition of SARS coronavirus 3C-like protease expressed in Pichia pastoris

(2012) Thi Thanh Hanh Nguyen et al.   BIOTECHNOLOGY LETTERS

Natural Products As Sources of New Drugs over the 30 Years from 1981 to 2010

(2012) David J. Newman et al.   JOURNAL OF NATURAL PRODUCTS

Characterization of a Viral Phosphoprotein Binding Site on the Surface of the Respiratory Syncytial Nucleoprotein

(2012) Marie Galloux et al.   JOURNAL OF VIROLOGY

Biochemical and Structural Insights into the Mechanisms of SARS Coronavirus RNA Ribose 2′-O-Methylation by nsp16/nsp10 Protein Complex

(2011) Yu Chen et al.   PLoS Pathogens

Biflavonoids from Torreya nucifera displaying SARS-CoV 3CLpro inhibition

(2010) Young Bae Ryu et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Complex Interactions between Phytochemicals. The Multi-Target Therapeutic Concept of Phytotherapy

(2010) Thomas Efferth et al.   CURRENT DRUG TARGETS