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 …

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 …

The Natural Products Atlas 2.0: a database of microbially-derived natural products

JA van Santen, EF Poynton, D Iskakova… - Nucleic acids …, 2022 - academic.oup.com
Within the natural products field there is an increasing emphasis on the study of compounds
from microbial sources. This has been fuelled by interest in the central role that …

High-confidence structural annotation of metabolites absent from spectral libraries

MA Hoffmann, LF Nothias, M Ludwig… - Nature …, 2022 - nature.com
Untargeted metabolomics experiments rely on spectral libraries for structure annotation, but,
typically, only a small fraction of spectra can be matched. Previous in silico methods search …

COCONUT online: collection of open natural products database

M Sorokina, P Merseburger, K Rajan, MA Yirik… - Journal of …, 2021 - Springer
Natural products (NPs) are small molecules produced by living organisms with potential
applications in pharmacology and other industries as many of them are bioactive. This …

Standardized multi-omics of Earth's microbiomes reveals microbial and metabolite diversity

JP Shaffer, LF Nothias, LR Thompson, JG Sanders… - Nature …, 2022 - nature.com
Despite advances in sequencing, lack of standardization makes comparisons across studies
challenging and hampers insights into the structure and function of microbial communities …

IMPPAT 2.0: An enhanced and expanded phytochemical atlas of Indian medicinal plants

RP Vivek-Ananth, K Mohanraj, AK Sahoo, A Samal - ACS omega, 2023 - ACS Publications
Compilation, curation, digitization, and exploration of the phytochemical space of Indian
medicinal plants can expedite ongoing efforts toward natural product and traditional …

MS2DeepScore: a novel deep learning similarity measure to compare tandem mass spectra

F Huber, S van der Burg, JJJ van der Hooft… - Journal of …, 2021 - Springer
Mass spectrometry data is one of the key sources of information in many workflows in
medicine and across the life sciences. Mass fragmentation spectra are generally considered …

Integrative omics approaches for biosynthetic pathway discovery in plants

KS Singh, JJJ van der Hooft, SCM van Wees… - Natural Product …, 2022 - pubs.rsc.org
Covering: up to 2022 With the emergence of large amounts of omics data, computational
approaches for the identification of plant natural product biosynthetic pathways and their …

Annotating metabolite mass spectra with domain-inspired chemical formula transformers

S Goldman, J Wohlwend, M Stražar… - Nature Machine …, 2023 - nature.com
Metabolomics studies have identified small molecules that mediate cell signaling,
competition and disease pathology, in part due to large-scale community efforts to measure …