Natural product drug discovery in the artificial intelligence era

Saldívar-González, Fernanda I.; Aldas-Bulos, Victor Daniel; Medina‐Franco, José L.; Plisson, Fabien

doi:10.1039/d1sc04471k

Cited by 110 publications

(66 citation statements)

References 315 publications

(378 reference statements)

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“…The fact that both sponges and cnidarians host remarkably diverse and chemically-bioactive communities of microorganisms [21][22][23] may also have contributed to these marine invertebrates maintaining a relevant role in the bioprospecting landscape of the marine realm. Whether the remarkable advances made by the omics toolbox [24][25][26] and artificial intelligence [27] may disrupt how we screen the marine realm for its chemical diversity in the 2020s remains an open question.…”

Section: Discussionmentioning

confidence: 99%

Updated Trends on the Biodiscovery of New Marine Natural Products from Invertebrates

et al. 2022

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From 1990–2019, a total of 15,442 New Marine Natural Products from Invertebrates (NMNPIs) were reported. The 2010s saw the most prolific decade of biodiscovery, with 5630 NMNPIs recorded. The phyla that contributed most biomolecules were the Porifera (sponges) (47.2%, 2659 NMNPIs) and the Cnidaria (35.3%, 1989 NMNPIs). The prevalence of these two phyla as the main sources of NMNPIs became more pronounced in the 2010s. The tropical areas of the Pacific Ocean yielded more NMNPIs, most likely due to the remarkable biodiversity of coral reefs. The Indo-Burma biodiversity hotspot (BH) was the most relevant area for the biodiscovery of NMNPIs in the 2010s, accounting for nearly one-third (1819 NMNPIs) of the total and surpassing the top BH from the 1990s and the 2000s (the Sea of Japan and the Caribbean Islands, respectively). The Chinese exclusive economic zone (EEZ) alone contributed nearly one-quarter (24.7%) of all NMNPIs recorded during the 2010s, displacing Japan’s leading role from the 1990s and the 2000s. With the biodiscovery of these biomolecules steadily decreasing since 2012, it is uncertain whether this decline has been caused by lower bioprospecting efforts or the potential exhaustion of chemodiversity from traditional marine invertebrate sources.

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Section: Discussionmentioning

confidence: 99%

Updated Trends on the Biodiscovery of New Marine Natural Products from Invertebrates

et al. 2022

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“…It is clear that AI has applications in many fields of chemistry such as property prediction, reaction prediction, synthesis planning, structure elucidation, drug design, food chemistry, agrochemistry, risk assessment of chemicals, cosmetics products development, material science, and process control [5,30]. Among the different applications of chemoinformatics and AI in chemistry, the colloquium was centered on three major areas: identifying and developing small molecules as drug candidates, peptides, and natural products (NPs) [31]. The following subsections summarize the challenges that were discussed during the meeting.…”

Section: Challenges Of Chemoinformatics and Ai Methodsmentioning

confidence: 99%

“…Initiatives such as the NuBBE DB , a virtual database of NPs and derivatives from the Brazilian biodiversity [63,64], have paved the way for developing new NP databases and projects like LOTUS [65] for NP storage, search, and analysis. With the data collected to date, different applications have been proposed using chemoinformatics [66] and AI [31]. The main applications have focused on understanding the biological activity of NPs, carrying out the systematic search for bioactive NPs with a molecular target of interest, and guiding the chemical synthesis of NPs analogs with simplified structures and improved activity.…”

Section: Importance Of Natural Products In Drug Discoverymentioning

confidence: 99%

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

Bajorath

Chávez-Hernández

Duran‐Frigola³

et al. 2022

Preprint

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We report the main conclusions of the first Chemoinformatics and Artificial Intelligence Colloquium, Mexico City (virtual), June 15-17, 2022. Fifteen lectures were presented during a virtual and public event with speakers from industry, academia, and non-for-profit organizations. 1,290 participants, including students and academics from more than 60 countries, had registered. During the meeting, applications, challenges, and opportunities in drug discovery, de novo drug design, ADME-Tox (Absorption, Distribution, Metabolism, Excretion and Toxicity) property predictions, organic chemistry and peptides, and antibiotic resistance were discussed. The program, along with the recordings of all sessions, is freely available at https://www.difacquim.com/english/events/2022-colloquium/

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“…Initiatives such as the NuBBEDB, a virtual database of NPs and their derivatives from the Brazilian biodiversity [75,76], have paved the way for developing new NP databases and projects like LOTUS [77] for NP storage, search, and analysis. A number of different chemoinformatics [78] and AI [32] applications have been proposed…”

Section: Importance Of Natural Products In Drug Discoverymentioning

confidence: 99%

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

Bajorath

Chávez-Hernández

Duran‐Frigola³

et al. 2022

Preprint

View full text Add to dashboard Cite

We report the main conclusions of the first Chemoinformatics and Artificial Intelligence Colloquium, Mexico City, June 15-17, 2022. Fifteen lectures were presented during a virtual public event with speakers from industry, academia, and non-for-profit organizations. Twelve hundred and ninety students and academics from more than 60 countries. During the meeting, applications, challenges, and opportunities in drug discovery, de novo drug design, ADME-Tox (absorption, distribution, metabolism, excretion and toxicity) property predictions, organic chemistry, peptides, and antibiotic resistance were discussed. The program along with the recordings of all sessions are freely available at https://www.difacquim.com/english/events/2022-colloquium/

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Natural product drug discovery in the artificial intelligence era

Abstract: Natural products (NPs) are primarily recognized as privileged structures to interact with protein drug targets. Their unique characteristics and structural diversity continue to marvel scientists for developing NP-inspired medicines, even...

Cited by 110 publications

References 315 publications

Updated Trends on the Biodiscovery of New Marine Natural Products from Invertebrates

Updated Trends on the Biodiscovery of New Marine Natural Products from Invertebrates

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

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