Counting on natural products for drug design

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

Colloidal Aggregation and the in Vitro Activity of Traditional Chinese Medicines

(2015) Da Duan et al.   ACS Chemical Biology

Nanomolar Inhibitors of the Transcription Factor STAT5b with High Selectivity over STAT5a

(2015) Nagarajan Elumalai et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Biology-Oriented Synthesis of a Withanolide-Inspired Compound Collection Reveals Novel Modulators of Hedgehog Signaling

(2015) Jakub Švenda et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

(−)-Englerin A is a Potent and Selective Activator of TRPC4 and TRPC5 Calcium Channels

(2015) Yasemin Akbulut et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Revealing the Macromolecular Targets of Fragment-Like Natural Products

(2015) Tiago Rodrigues et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational approaches to natural product discovery

(2015) Marnix H Medema et al.   Nature Chemical Biology

Translating biosynthetic gene clusters into fungal armor and weaponry

(2015) Nancy P Keller   Nature Chemical Biology

Reinvigorating natural product combinatorial biosynthesis with synthetic biology

(2015) Eunji Kim et al.   Nature Chemical Biology

The promise and peril of chemical probes

(2015) Cheryl H Arrowsmith et al.   Nature Chemical Biology

Predicting drug metabolism: experiment and/or computation?

(2015) Johannes Kirchmair et al.   NATURE REVIEWS DRUG DISCOVERY

The re-emergence of natural products for drug discovery in the genomics era

(2015) Alan L. Harvey et al.   NATURE REVIEWS DRUG DISCOVERY

FAF-Drugs3: a web server for compound property calculation and chemical library design

(2015) David Lagorce et al.   NUCLEIC ACIDS RESEARCH

Chemography of Natural Product Space

(2015) Tomoyuki Miyao et al.   PLANTA MEDICA

Stabilization of Protein–Protein Interactions in chemical biology and drug discovery

(2015) David Bier et al.   PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY

Deoxynybomycins inhibit mutant DNA gyrase and rescue mice infected with fluoroquinolone-resistant bacteria

(2015) Elizabeth I. Parkinson et al.   Nature Communications

Increasing Chemical Space Coverage by Combining Empirical and Computational Fragment Screens

(2014) Sarah Barelier et al.   ACS Chemical Biology

Deorphaning Pyrrolopyrazines as Potent Multi-Target Antimalarial Agents

(2014) Daniel Reker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Natural-Product Switch for a Dynamic Protein Interface

(2014) Marcel Scheepstra et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Tramadol-A True Natural Product?

(2014) Souvik Kusari et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Multi-Objective Molecular De Novo Design by Adaptive Fragment Prioritization

(2014) Michael Reutlinger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

An Enantioselective Inverse-Electron-Demand Imino Diels-Alder Reaction

(2014) Vincent Eschenbrenner-Lux et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Polymer supported synthesis of a natural product-inspired oxepane library

(2014) Sudipta Basu et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Toward more realistic drug-target interaction predictions

(2014) T. Pahikkala et al.   BRIEFINGS IN BIOINFORMATICS

Mimicking/Extracting Structure and Functions of Natural Products: Synthetic Approaches that Address Unexplored Needs in Chemical Biology

(2014) Go Hirai   CHEMICAL RECORD

Coping with Polypharmacology by Computational Medicinal Chemistry

(2014) Gisbert Schneider et al.   CHIMIA

Multi-target approach for natural products in inflammation

(2014) Andreas Koeberle et al.   DRUG DISCOVERY TODAY

Drug–target interaction prediction via chemogenomic space: learning-based methods

(2014) Zaynab Mousavian et al.   Expert Opinion on Drug Metabolism & Toxicology

Promiscuity and Selectivity in Covalent Enzyme Inhibition: A Systematic Study of Electrophilic Fragments

(2014) Christian Jöst et al.   JOURNAL OF MEDICINAL CHEMISTRY

How “drug-like” are naturally occurring anti-cancer compounds?

(2014) Fidele Ntie-Kang et al.   JOURNAL OF MOLECULAR MODELING

New Horizons for Old Drugs and Drug Leads

(2014) Gordon M. Cragg et al.   JOURNAL OF NATURAL PRODUCTS

Biology-Oriented Synthesis: Harnessing the Power of Evolution

(2014) Hilde van Hattum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemistry: Chemical con artists foil drug discovery

(2014) Jonathan Baell et al.   NATURE

Combichem all over again

(2014) Derek B. Lowe   Nature Chemistry

Revealing the macromolecular targets of complex natural products

(2014) Daniel Reker et al.   Nature Chemistry

Efficient discovery of bioactive scaffolds by activity-directed synthesis

(2014) George Karageorgis et al.   Nature Chemistry

Probing chemical space with alkaloid-inspired libraries

(2014) Michael C. McLeod et al.   Nature Chemistry

The role of ligand efficiency metrics in drug discovery

(2014) Andrew L. Hopkins et al.   NATURE REVIEWS DRUG DISCOVERY

SwissTargetPrediction: a web server for target prediction of bioactive small molecules

(2014) David Gfeller et al.   NUCLEIC ACIDS RESEARCH

SuperPred: update on drug classification and target prediction

(2014) Janette Nickel et al.   NUCLEIC ACIDS RESEARCH

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

Machine Learning Estimates of Natural Product Conformational Energies

(2014) Matthias Rupp et al.   PLoS Computational Biology

Combining On-Chip Synthesis of a Focused Combinatorial Library with Computational Target Prediction Reveals Imidazopyridine GPCR Ligands

(2013) Michael Reutlinger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Discovery of Neuritogenic Compound Classes Inspired by Natural Products

(2013) Pierre-Yves Dakas et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Crowdsourcing Natural Products Discovery to Access Uncharted Dimensions of Fungal Metabolite Diversity

(2013) Lin Du et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Discovery of Inhibitors of the Wnt and Hedgehog Signaling Pathways through the Catalytic Enantioselective Synthesis of an Iridoid-Inspired Compound Collection

(2013) Hiroshi Takayama et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Catalytic Enantioselective Synthesis of Functionalized Tropanes Reveals Novel Inhibitors of Hedgehog Signaling

(2013) Rishikesh Narayan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Honokiol: A non-adipogenic PPARγ agonist from nature

(2013) Atanas G. Atanasov et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

New natural products as new leads for antibacterial drug discovery

(2013) Dean G. Brown et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Biology-Oriented Synthesis of a Tetrahydroisoquinoline-Based Compound Collection Targeting Microtubule Polymerization

(2013) Tobias J. Zimmermann et al.   CHEMBIOCHEM

Predicting Targeted Polypharmacology for Drug Repositioning and Multi- Target Drug Discovery

(2013) X. Liu et al.   CURRENT MEDICINAL CHEMISTRY

Rationally Designed Multi-Targeted Agents Against Neurodegenerative Diseases

(2013) W. J. Geldenhuys et al.   CURRENT MEDICINAL CHEMISTRY

Finding novel pharmaceuticals in the systems biology era using multiple effective drug targets, phenotypic screening and knowledge of transporters: where drug discovery went wrong and how to fix it

(2013) Douglas B. Kell   FEBS Journal

Ask the Experts: Past, present and future of the rule of five

(2013) Jonathan Baell et al.   Future Medicinal Chemistry

Inflation of correlation in the pursuit of drug-likeness

(2013) Peter W. Kenny et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Macrocyclic Drugs and Clinical Candidates: What Can Medicinal Chemists Learn from Their Properties?

(2013) Fabrizio Giordanetto et al.   JOURNAL OF MEDICINAL CHEMISTRY

Pharmacophore Model Refinement for 11β-Hydroxysteroid Dehydrogenase Inhibitors: Search for Modulators of Intracellular Glucocorticoid Concentrations

(2013) Anna Vuorinen et al.   Molecular Informatics

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

(2013) Michael Reutlinger et al.   Molecular Informatics

Natural products as starting points for the synthesis of complex and diverse compounds

(2013) Karen C. Morrison et al.   NATURAL PRODUCT REPORTS

Industrial natural product chemistry for drug discovery and development

(2013) Armin Bauer et al.   NATURAL PRODUCT REPORTS

A ring-distortion strategy to construct stereochemically complex and structurally diverse compounds from natural products

(2013) Robert W. Huigens III et al.   Nature Chemistry

A strategy for the diversity-oriented synthesis of macrocyclic scaffolds using multidimensional coupling

(2013) Henning S. G. Beckmann et al.   Nature Chemistry

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Identification of Pim Kinases as Novel Targets for PJ34 with Confounding Effects in PARP Biology

(2012) Albert A. Antolín et al.   ACS Chemical Biology

A Natural Product Inspired Tetrahydropyran Collection Yields Mitosis Modulators that Synergistically Target CSE1L and Tubulin

(2012) Tobias Voigt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Natural product-likeness score revisited: an open-source, open-data implementation

(2012) Kalai Vanii Jayaseelan et al.   BMC BIOINFORMATICS

Discovery of Depsides and Depsidones from Lichen as Potent Inhibitors of Microsomal Prostaglandin E2 Synthase-1 Using Pharmacophore Models

(2012) Julia Bauer et al.   ChemMedChem

Anti-cancer Drug Development: Computational Strategies to Identify and Target Proteins Involved in Cancer Metabolism

(2012) Lora Mak et al.   CURRENT PHARMACEUTICAL DESIGN

Medicinal chemistry matters – a call for discipline in our discipline

(2012) Craig Johnstone   DRUG DISCOVERY TODAY

Charting, Navigating, and Populating Natural Product Chemical Space for Drug Discovery

(2012) Hugo Lachance et al.   JOURNAL OF MEDICINAL CHEMISTRY

Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery

(2012) Michael Reutlinger et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Natural-product-derived fragments for fragment-based ligand discovery

(2012) Björn Over et al.   Nature Chemistry

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

Structural enrichment of HTS compounds from available commercial libraries

(2012) Tetyana Petrova et al.   MedChemComm

Truncated militarinone fragments identified by total chemical synthesis induce neurite outgrowth

(2012) Fabian Schmid et al.   MedChemComm

Natural product-like synthetic libraries

(2011) Gemma L Thomas et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Drug discovery in the next decade: innovation needed ASAP

(2011) Youssef L. Bennani   DRUG DISCOVERY TODAY

Natural products: An evolving role in future drug discovery

(2011) Bhuwan B. Mishra et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Botanical Drugs, Synergy, and Network Pharmacology: Forth and Back to Intelligent Mixtures

(2011) Jürg Gertsch   PLANTA MEDICA

TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening In Silico

(2011) Calvin Yu-Chian Chen   PLoS One

Bioactivity-Guided Navigation of Chemical Space

(2010) Robin S. Bon et al.   ACCOUNTS OF CHEMICAL RESEARCH

An NMR Spectroscopic Method to Identify and Classify Thiol-Trapping Agents: Revival of Michael Acceptors for Drug Discovery?

(2010) Cristina Avonto et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Morphinans and isoquinolines: Acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors

(2010) Daniela Schuster et al.   BIOORGANIC & MEDICINAL CHEMISTRY

The Tunable Functionality of α,β-Unsaturated Carbonyl Compounds Enables Their Differential Application in Biological Systems

(2010) Sabine Amslinger   ChemMedChem

Identification of Bioactive Natural Products by Pharmacophore-Based Virtual Screening

(2010) Daniela Schuster et al.   CURRENT PHARMACEUTICAL DESIGN

Multi-Targeted Natural Products Evaluation Based on Biological Activity Prediction with PASS

(2010) Alexey Lagunin et al.   CURRENT PHARMACEUTICAL DESIGN

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY

Specificity in the Interaction of Natural Products with their Target Proteins- A Biochemical and Structural Insight

(2010) P. Venkatraman   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Computer-Aided Discovery, Validation, and Mechanistic Characterization of Novel Neolignan Activators of Peroxisome Proliferator-Activated Receptor  

(2010) N. Fakhrudin et al.   MOLECULAR PHARMACOLOGY

Highly enantioselective synthesis and cellular evaluation of spirooxindoles inspired by natural products

(2010) Andrey P. Antonchick et al.   Nature Chemistry

Molecular Targets of Natural Drug Substances: Idiosyncrasies and Preferences

(2010) Peter Imming   PLANTA MEDICA

Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles

(2010) P. A. Clemons et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Thermodynamic and Structural Effects of Macrocyclic Constraints in Protein−Ligand Interactions

(2010) John E. DeLorbe et al.   ACS Medicinal Chemistry Letters

Synthesis of Natural Product Inspired Compound Collections

(2009) Kamal Kumar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Chemogenomic Strategies to Expand the Bioactive Chemical Space

(2009) E. Jacoby et al.   CURRENT MEDICINAL CHEMISTRY

From Nature to Drug Discovery: The Indole Scaffold as a ‘Privileged Structure’

(2009) Fernando de Sa Alves et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Predicting new molecular targets for known drugs

(2009) Michael J. Keiser et al.   NATURE

Bioactivity-guided mapping and navigation of chemical space

(2009) Steffen Renner et al.   Nature Chemical Biology

Interactive exploration of chemical space with Scaffold Hunter

(2009) Stefan Wetzel et al.   Nature Chemical Biology

The rise of fragment-based drug discovery

(2009) Christopher W. Murray et al.   Nature Chemistry

Chemical biology—identification of small molecule modulators of cellular activity by natural product inspired synthesis

(2008) Katja Hübel et al.   CHEMICAL SOCIETY REVIEWS

Natural products in drug discovery

(2008) A HARVEY   DRUG DISCOVERY TODAY

Developing a Drug-like Natural Product Library⊥

(2008) Ronald J. Quinn et al.   JOURNAL OF NATURAL PRODUCTS

Stoichiometry and Physical Chemistry of Promiscuous Aggregate-Based Inhibitors

(2008) Kristin E. D. Coan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Scaffold diversity of natural products: inspiration for combinatorial library design

(2008) Kristina Grabowski et al.   NATURAL PRODUCT REPORTS

Network pharmacology: the next paradigm in drug discovery

(2008) Andrew L Hopkins   Nature Chemical Biology

Accessing target information by virtual parallel screening—The impact on natural product research

(2008) Judith M. Rollinger   Phytochemistry Letters

In silicoTarget Fishing for Rationalized Ligand Discovery Exemplified on Constituents ofRuta graveolens

(2008) Judith Rollinger et al.   PLANTA MEDICA