Accelerating antiviral drug discovery: lessons from COVID-19

A Von Delft, MD Hall, AD Kwong, LA Purcell… - Nature Reviews Drug …, 2023 - nature.com
During the coronavirus disease 2019 (COVID-19) pandemic, a wave of rapid and
collaborative drug discovery efforts took place in academia and industry, culminating in …

Artificial intelligence, machine learning, and drug repurposing in cancer

Z Tanoli, M Vähä-Koskela… - Expert opinion on drug …, 2021 - Taylor & Francis
Introduction: Drug repurposing provides a cost-effective strategy to re-use approved drugs
for new medical indications. Several machine learning (ML) and artificial intelligence (AI) …

Database resources of the National Center for Biotechnology Information in 2023

EW Sayers, EE Bolton, JR Brister… - Nucleic acids …, 2022 - pmc.ncbi.nlm.nih.gov
Abstract The National Center for Biotechnology Information (NCBI) provides online
information resources for biology, including the GenBank® nucleic acid sequence database …

Understanding the limitations of deep models for molecular property prediction: Insights and solutions

J **a, L Zhang, X Zhu, Y Liu, Z Gao… - Advances in …, 2023 - proceedings.neurips.cc
Abstract Molecular Property Prediction (MPP) is a crucial task in the AI-driven Drug
Discovery (AIDD) pipeline, which has recently gained considerable attention thanks to …

Identification of SARS-CoV-2 3CL protease inhibitors by a quantitative high-throughput screening

W Zhu, M Xu, CZ Chen, H Guo, M Shen… - ACS pharmacology & …, 2020 - ACS Publications
The outbreak of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2) has emphasized the urgency to develop effective …

DrugCentral 2021 supports drug discovery and repositioning

S Avram, CG Bologa, J Holmes, G Bocci… - Nucleic acids …, 2021 - academic.oup.com
DrugCentral is a public resource (http://drugcentral. org) that serves the scientific community
by providing up-to-date drug information, as described in previous papers. The current …

An enzymatic TMPRSS2 assay for assessment of clinical candidates and discovery of inhibitors as potential treatment of COVID-19

JH Shrimp, SC Kales, PE Sanderson… - ACS pharmacology & …, 2020 - ACS Publications
SARS-CoV-2 is the viral pathogen causing the COVID19 global pandemic. Consequently,
much research has gone into the development of preclinical assays for the discovery of new …

Lessons from the COVID-19 pandemic for advancing computational drug repurposing strategies

G Galindez, J Matschinske, TD Rose… - Nature Computational …, 2021 - nature.com
Responding quickly to unknown pathogens is crucial to stop uncontrolled spread of
diseases that lead to epidemics, such as the novel coronavirus, and to keep protective …

AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

A Clyde, X Liu, T Brettin, H Yoo, A Partin, Y Babuji… - Scientific reports, 2023 - nature.com
Protein-ligand docking is a computational method for identifying drug leads. The method is
capable of narrowing a vast library of compounds down to a tractable size for downstream …

Nanotechnology-based rose Bengal: A broad-spectrum biomedical tool

S Demartis, A Obinu, E Gavini, P Giunchedi, G Rassu - Dyes and Pigments, 2021 - Elsevier
Rose Bengal is an anionic xanthene dye, a derivative of fluorescein, born in the 19th century
as a textile dye; to date, it is known primarily in ophthalmology as a diagnostic tool and …