Artificial intelligence for natural product drug discovery

MW Mullowney, KR Duncan, SS Elsayed… - Nature Reviews Drug …, 2023 - nature.com
Developments in computational omics technologies have provided new means to access
the hidden diversity of natural products, unearthing new potential for drug discovery. In …

[HTML][HTML] NMR and metabolomics—A roadmap for the future

DS Wishart, LL Cheng, V Copié, AS Edison… - Metabolites, 2022 - mdpi.com
Metabolomics investigates global metabolic alterations associated with chemical, biological,
physiological, or pathological processes. These metabolic changes are measured with …

DrugBank 6.0: the DrugBank knowledgebase for 2024

C Knox, M Wilson, CM Klinger, M Franklin… - Nucleic acids …, 2024 - academic.oup.com
First released in 2006, DrugBank (https://go. drugbank. com) has grown to become the 'gold
standard'knowledge resource for drug, drug–target and related pharmaceutical information …

Advanced methods for natural products discovery: bioactivity screening, dereplication, metabolomics profiling, genomic sequencing, databases and informatic tools …

SP Gaudêncio, E Bayram, L Lukić Bilela, M Cueto… - Marine drugs, 2023 - mdpi.com
Natural Products (NP) are essential for the discovery of novel drugs and products for
numerous biotechnological applications. The NP discovery process is expensive and time …

MiMeDB: the human microbial metabolome database

DS Wishart, E Oler, H Peters, AC Guo… - Nucleic Acids …, 2023 - academic.oup.com
Abstract The Human Microbial Metabolome Database (MiMeDB)(https://mimedb. org) is a
comprehensive, multi-omic, microbiome resource that connects:(i) microbes to microbial …

CFM-ID 4.0–a web server for accurate MS-based metabolite identification

F Wang, D Allen, S Tian, E Oler, V Gautam… - Nucleic acids …, 2022 - academic.oup.com
Abstract The CFM-ID 4.0 web server (https://cfmid. wishartlab. com) is an online tool for
predicting, annotating and interpreting tandem mass (MS/MS) spectra of small molecules. It …

The antimicrobial fibupeptide lugdunin forms water-filled channel structures in lipid membranes

D Ruppelt, MFW Trollmann, T Dema, SN Wirtz… - Nature …, 2024 - nature.com
Recently, a novel cyclo-heptapeptide composed of alternating d, l-amino acids and a unique
thiazolidine heterocycle, called lugdunin, was discovered, which is produced by the nasal …

Artificial intelligence in microbial natural product drug discovery: current and emerging role

VJ Sahayasheela, MB Lankadasari, VM Dan… - Natural product …, 2022 - pubs.rsc.org
Covering: up to the end of 2022 Microorganisms are exceptional sources of a wide array of
unique natural products and play a significant role in drug discovery. During the golden era …

Machine learning-assisted structure annotation of natural products based on MS and NMR data

G Hu, M Qiu - Natural Product Reports, 2023 - pubs.rsc.org
Covering: up to March 2023 Machine learning (ML) has emerged as a popular tool for
analyzing the structures of natural products (NPs). This review presents a summary of the …

BioTransformer 3.0—a web server for accurately predicting metabolic transformation products

DS Wishart, S Tian, D Allen, E Oler… - Nucleic acids …, 2022 - academic.oup.com
Abstract BioTransformer 3.0 (https://biotransformer. ca) is a freely available web server that
supports accurate, rapid and comprehensive in silico metabolism prediction. It combines …