De novo design of new chemical entities for SARS-CoV-2 using artificial intelligence

A Deep Learning Approach to Antibiotic Discovery

(2020) Jonathan M. Stokes et al.   CELL

Clinical features of patients infected with 2019 novel coronavirus in Wuhan, China

(2020) Chaolin Huang et al.   LANCET

A pneumonia outbreak associated with a new coronavirus of probable bat origin

(2020) Peng Zhou et al.   NATURE

Coronavirus puts drug repurposing on the fast track

(2020) Charlotte Harrison   NATURE BIOTECHNOLOGY

Functional assessment of cell entry and receptor usage for SARS-CoV-2 and other lineage B betacoronaviruses

(2020) Michael Letko et al.   Nature Microbiology

Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods

(2020) Canrong Wu et al.   Acta Pharmaceutica Sinica B

SARS-CoV-2 Cell Entry Depends on ACE2 and TMPRSS2 and Is Blocked by a Clinically Proven Protease Inhibitor

(2020) Markus Hoffmann et al.   CELL

Advance of promising targets and agents against COVID-19 in China

(2020) Yongtao Duan et al.   DRUG DISCOVERY TODAY

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

(2020) Zhenming Jin et al.   NATURE

A Trial of Lopinavir–Ritonavir in Adults Hospitalized with Severe Covid-19

(2020) Bin Cao et al.   NEW ENGLAND JOURNAL OF MEDICINE

Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease

(2020) Wenhao Dai et al.   SCIENCE

GuacaMol: Benchmarking Models for de Novo Molecular Design

(2019) Nathan Brown et al.   Journal of Chemical Information and Modeling

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

(2019) Alex Zhavoronkov et al.   NATURE BIOTECHNOLOGY

De novo characterization of the Baphicacanthus cusia(Nees) Bremek transcriptome and analysis of candidate genes involved in indican biosynthesis and metabolism

(2018) Wenjin Lin et al.   PLoS One

Recent advances in fragment-based computational drug design: tackling simultaneous targets/biological effects

(2018) Alejandro Speck-Planche   Future Medicinal Chemistry

Fréchet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery

(2018) Kristina Preuer et al.   Journal of Chemical Information and Modeling

Deep reinforcement learning for de novo drug design

(2018) Mariya Popova et al.   Science Advances

SymMap: an integrative database of traditional Chinese medicine enhanced by symptom mapping

(2018) Yang Wu et al.   NUCLEIC ACIDS RESEARCH

Aurantiamide acetate from baphicacanthus cusia root exhibits anti-inflammatory and anti-viral effects via inhibition of the NF-κB signaling pathway in Influenza A virus-infected cells

(2017) Beixian Zhou et al.   JOURNAL OF ETHNOPHARMACOLOGY

De novo computational design of compounds virtually displaying potent antibacterial activity and desirable in vitro ADMET profiles

(2017) Alejandro Speck-Planche et al.   MEDICINAL CHEMISTRY RESEARCH

Speeding up Early Drug Discovery in Antiviral Research: A Fragment-Based in Silico Approach for the Design of Virtual Anti-Hepatitis C Leads

(2017) Alejandro Speck-Planche et al.   ACS Combinatorial Science

Molecular de-novo design through deep reinforcement learning

(2017) Marcus Olivecrona et al.   Journal of Cheminformatics

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

An Overview of Severe Acute Respiratory Syndrome–Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule Chemotherapy

(2016) Thanigaimalai Pillaiyar et al.   JOURNAL OF MEDICINAL CHEMISTRY

SARS-CoV 3CL protease cleaves its C-terminal autoprocessing site by novel subsite cooperativity

(2016) Tomonari Muramatsu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Enabling the Discovery and Virtual Screening of Potent and Safe Antimicrobial Peptides. Simultaneous Prediction of Antibacterial Activity and Cytotoxicity

(2016) Valeria V. Kleandrova et al.   ACS Combinatorial Science

Organic Carbamates in Drug Design and Medicinal Chemistry

(2015) Arun K. Ghosh et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

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

A unified lead-oriented synthesis of over fifty molecular scaffolds

(2015) Richard G. Doveston et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

From SARS to MERS: 10 years of research on highly pathogenic human coronaviruses

(2013) Rolf Hilgenfeld et al.   ANTIVIRAL RESEARCH

Synthesis of libraries of peptidomimetic compounds containing a 2-oxopiperazine unit in the main chain

(2013) Sujit Suwal et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Isolation of a Novel Coronavirus from a Man with Pneumonia in Saudi Arabia

(2012) Ali M. Zaki et al.   NEW ENGLAND JOURNAL OF MEDICINE

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY

An evaluation of the implementation of the Cramer classification scheme in the Toxtree software

(2008) G. Patlewicz et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases

(2007) Ruth Brenk et al.   ChemMedChem