Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase‐1 Inhibitors by Automated De Novo Design

Principle and design of pseudo-natural products

(2020) George Karageorgis et al.   Nature Chemistry

Structural and Chemical Biology of the Interaction of Cyclooxygenase with Substrates and Non-Steroidal Anti-Inflammatory Drugs

(2020) Carol A. Rouzer et al.   CHEMICAL REVIEWS

Deep learning for molecular generation

(2019) Youjun Xu et al.   Future Medicinal Chemistry

Automated De Novo Drug Design - “Are we nearly there yet?”

(2019) Gisbert Schneider et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Applications of machine learning in drug discovery and development

(2019) Jessica Vamathevan et al.   NATURE REVIEWS DRUG DISCOVERY

Arg-513 and Leu-531 Are Key Residues Governing Time-Dependent Inhibition of Cyclooxygenase-2 by Aspirin and Celebrex

(2019) Liang Dong et al.   BIOCHEMISTRY

Natural product derived privileged scaffolds in drug discovery

(2019) Emma K Davison et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

De novo Molecular Design with Generative Long Short-term Memory

(2019) Francesca Grisoni et al.   CHIMIA

Rethinking drug design in the artificial intelligence era

(2019) Petra Schneider et al.   NATURE REVIEWS DRUG DISCOVERY

Natural products as inhibitors of prostaglandin E 2 and pro-inflammatory 5-lipoxygenase-derived lipid mediator biosynthesis

(2018) Andreas Koeberle et al.   BIOTECHNOLOGY ADVANCES

Human macrophages differentially produce specific resolvin or leukotriene signals that depend on bacterial pathogenicity

(2018) Oliver Werz et al.   Nature Communications

Deep Learning in Drug Discovery and Medicine; Scratching the Surface

(2018) Dibyendu Dana et al.   MOLECULES

Deep reinforcement learning for de novo drug design

(2018) Mariya Popova et al.   Science Advances

Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6)

(2017) Gino Cingolani et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

A Dual Modulator of Farnesoid X Receptor and Soluble Epoxide Hydrolase To Counter Nonalcoholic Steatohepatitis

(2017) Jurema Schmidt et al.   JOURNAL OF MEDICINAL CHEMISTRY

Polder maps: improving OMIT maps by excluding bulk solvent

(2017) Dorothee Liebschner et al.   Acta Crystallographica Section D-Structural Biology

Low Data Drug Discovery with One-Shot Learning

(2017) Han Altae-Tran et al.   ACS Central Science

From Complex Natural Products to Simple Synthetic Mimetics by Computational De Novo Design

(2016) Lukas Friedrich et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The selectivity of Marinopyrrole A to induce apoptosis in MCL1high BCL2low expressing myeloma cells is related to its ability to impair protein translation

(2016) Patricia Gomez-Bougie et al.   BRITISH JOURNAL OF HAEMATOLOGY

Spotting and designing promiscuous ligands for drug discovery

(2016) P. Schneider et al.   CHEMICAL COMMUNICATIONS

An analysis of FDA-approved drugs: natural products and their derivatives

(2016) Eric Patridge et al.   DRUG DISCOVERY TODAY

Macromolecular target prediction by self-organizing feature maps

(2016) Gisbert Schneider et al.   Expert Opinion on Drug Discovery

De Novo Design at the Edge of Chaos

(2016) Petra Schneider et al.   JOURNAL OF MEDICINAL CHEMISTRY

Scoring of de novo Designed Chemical Entities by Macromolecular Target Prediction

(2016) Alexander L. Button et al.   Molecular Informatics

Counting on natural products for drug design

(2016) Tiago Rodrigues et al.   Nature Chemistry

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Cyclooxygenase inhibitors: From pharmacology to clinical read-outs

(2015) Paola Patrignani et al.   BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR AND CELL BIOLOGY OF LIPIDS

Maritoclax and dinaciclib inhibit MCL-1 activity and induce apoptosis in both a MCL-1-dependent and -independent manner

(2015) Shankar Varadarajan et al.   Oncotarget

Oxicams Bind in a Novel Mode to the Cyclooxygenase Active Site via a Two-water-mediated H-bonding Network

(2014) Shu Xu et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

SAR Studies on Curcumin’s Pro-inflammatory Targets: Discovery of Prenylated Pyrazolocurcuminoids as Potent and Selective Novel Inhibitors of 5-Lipoxygenase

(2014) Andreas Koeberle et al.   JOURNAL OF MEDICINAL CHEMISTRY

Revealing the macromolecular targets of complex natural products

(2014) Daniel Reker et al.   Nature Chemistry

Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus

(2014) D. Reker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for ‘Orphan’ Molecules

(2013) Michael Reutlinger et al.   Molecular Informatics

DOGS: Reaction-Driven de novo Design of Bioactive Compounds

(2012) Markus Hartenfeller et al.   PLoS Computational Biology

Pharmacological Properties of the Marine Natural Product Marinopyrrole A against Methicillin-Resistant Staphylococcus aureus

(2011) Nina M. Haste et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Enzymes of the Cyclooxygenase Pathways of Prostanoid Biosynthesis

(2011) William L. Smith et al.   CHEMICAL REVIEWS

The Structural Basis of Endocannabinoid Oxygenation by Cyclooxygenase-2

(2011) Alex J. Vecchio et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

A Collection of Robust Organic Synthesis Reactions forIn SilicoMolecule Design

(2011) Markus Hartenfeller et al.   Journal of Chemical Information and Modeling

Design and synthesis of new 2,4,5-triarylimidazole derivatives as selective cyclooxygenase (COX-2) inhibitors

(2011) A. Zarghi et al.   MEDICINAL CHEMISTRY RESEARCH

Comparison of Cyclooxygenase-1 Crystal Structures: Cross-Talk between Monomers Comprising Cyclooxygenase-1 Homodimers,

(2010) Ranjinder S. Sidhu et al.   BIOCHEMISTRY

Selective COX-1 Inhibition: A Therapeutic Target to be Reconsidered

(2010) M. G. Perrone et al.   CURRENT MEDICINAL CHEMISTRY

Measurement of cyclooxygenase inhibition using liquid chromatography–tandem mass spectrometry

(2010) Hongmei Cao et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

Total synthesis and biological evaluation of marinopyrrole A and analogs

(2010) K.C. Nicolaou et al.   TETRAHEDRON LETTERS

Coxibs interfere with the action of aspirin by binding tightly to one monomer of cyclooxygenase-1

(2009) G. Rimon et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The Marinopyrroles, Antibiotics of an Unprecedented Structure Class from a MarineStreptomycessp.

(2008) Chambers C. Hughes et al.   ORGANIC LETTERS

Identification and functional analysis of cyclooxygenase-1 as a molecular target of boswellic acids

(2007) Ulf Siemoneit et al.   BIOCHEMICAL PHARMACOLOGY