Natural product drug discovery in the artificial intelligence era

FI Saldívar-González, VD Aldas-Bulos… - Chemical …, 2022 - pubs.rsc.org
Natural products (NPs) are primarily recognized as privileged structures to interact with
protein drug targets. Their unique characteristics and structural diversity continue to marvel …

Generative machine learning for de novo drug discovery: A systematic review

DD Martinelli - Computers in Biology and Medicine, 2022 - Elsevier
Recent research on artificial intelligence indicates that machine learning algorithms can
auto-generate novel drug-like molecules. Generative models have revolutionized de novo …

Chemical evolution of natural product structure

M Grigalunas, S Brakmann… - Journal of the American …, 2022 - ACS Publications
Natural products are the result of Nature's exploration of biologically relevant chemical
space through evolution and an invaluable source of bioactive small molecules for chemical …

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 …

Ring systems in natural products: structural diversity, physicochemical properties, and coverage by synthetic compounds

Y Chen, C Rosenkranz, S Hirte, J Kirchmair - Natural Product Reports, 2022 - pubs.rsc.org
Covering: up to 2021 The structural core of most small-molecule drugs is formed by a ring
system, often derived from natural products. However, despite the importance of natural …

Chemical multiverse: an expanded view of chemical space

JL Medina‐Franco, AL Chávez‐Hernández… - Molecular …, 2022 - Wiley Online Library
Technological advances and practical applications of the chemical space concept in drug
discovery, natural product research, and other research areas have attracted the scientific …

Natural product fragment combination to performance-diverse pseudo-natural products

M Grigalunas, A Burhop, S Zinken, A Pahl… - Nature …, 2021 - nature.com
Natural product structure and fragment-based compound development inspire pseudo-
natural product design through different combinations of a given natural product fragment …

Informatics for chemistry, biology, and biomedical sciences

E López-López, J Bajorath… - Journal of chemical …, 2020 - ACS Publications
Informatics is growing across disciplines, impacting several areas of chemistry, biology, and
biomedical sciences. Besides the well-established bioinformatics discipline, other …

Applications of virtual screening in bioprospecting: facts, shifts, and perspectives to explore the chemo-structural diversity of natural products

K Santana, LD Do Nascimento, A Lima e Lima… - Frontiers in …, 2021 - frontiersin.org
Natural products are continually explored in the development of new bioactive compounds
with industrial applications, attracting the attention of scientific research efforts due to their …

Natural products have increased rates of clinical trial success throughout the drug development process

D Domingo-Fernández, Y Gadiya… - Journal of Natural …, 2024 - ACS Publications
Natural products (NPs) or their derivatives represent a large proportion of drugs that
successfully progress through clinical trials to approval. This study explores the presence of …