Artificial intelligence for natural product drug discovery
Developments in computational omics technologies have provided new means to access
the hidden diversity of natural products, unearthing new potential for drug discovery. In …
the hidden diversity of natural products, unearthing new potential for drug discovery. In …
Integrative omics approaches for biosynthetic pathway discovery in plants
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 …
approaches for the identification of plant natural product biosynthetic pathways and their …
MIBiG 3.0: a community-driven effort to annotate experimentally validated biosynthetic gene clusters
With an ever-increasing amount of (meta) genomic data being deposited in sequence
databases,(meta) genome mining for natural product biosynthetic pathways occupies a …
databases,(meta) genome mining for natural product biosynthetic pathways occupies a …
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 …
from microbial sources. This has been fuelled by interest in the central role that …
A global phylogeny of butterflies reveals their evolutionary history, ancestral hosts and biogeographic origins
Butterflies are a diverse and charismatic insect group that are thought to have evolved with
plants and dispersed throughout the world in response to key geological events. However …
plants and dispersed throughout the world in response to key geological events. However …
microbeMASST: a taxonomically informed mass spectrometry search tool for microbial metabolomics data
Abstract microbeMASST, a taxonomically informed mass spectrometry (MS) search tool,
tackles limited microbial metabolite annotation in untargeted metabolomics experiments …
tackles limited microbial metabolite annotation in untargeted metabolomics experiments …
PubChem 2023 update
S Kim, J Chen, T Cheng, A Gindulyte, J He… - Nucleic acids …, 2023 - academic.oup.com
Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a popular chemical information
resource that serves a wide range of use cases. In the past two years, a number of changes …
resource that serves a wide range of use cases. In the past two years, a number of changes …
Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors
Antimalarial drug resistance has thrown a spanner in the works of malaria elimination. New
drugs are required for ancillary support of existing malaria control efforts. Plasmodium …
drugs are required for ancillary support of existing malaria control efforts. Plasmodium …
Recent advances in machine-learning-based chemoinformatics: a comprehensive review
In modern drug discovery, the combination of chemoinformatics and quantitative structure–
activity relationship (QSAR) modeling has emerged as a formidable alliance, enabling …
activity relationship (QSAR) modeling has emerged as a formidable alliance, enabling …
Recent advances in mass spectrometry-based computational metabolomics
The computational metabolomics field brings together computer scientists, bioinformaticians,
chemists, clinicians, and biologists to maximize the impact of metabolomics across a wide …
chemists, clinicians, and biologists to maximize the impact of metabolomics across a wide …